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.../pwtools.thermo.HarmonicThermo.svib.html | 19 +- ...mo.HarmonicThermo.vibrational_entropy.html | 19 +- ...armonicThermo.vibrational_free_energy.html | 19 +- ...nicThermo.vibrational_internal_energy.html | 19 +- generated/api/pwtools.thermo.R.html | 19 +- generated/api/pwtools.thermo.Ry_to_J.html | 19 +- generated/api/pwtools.thermo.c0.html | 19 +- generated/api/pwtools.thermo.coth.html | 19 +- generated/api/pwtools.thermo.debye_func.html | 21 +-- generated/api/pwtools.thermo.eV.html | 19 +- .../api/pwtools.thermo.eV_by_Ang3_to_GPa.html | 19 +- .../api/pwtools.thermo.einstein_func.html | 21 +-- generated/api/pwtools.thermo.expansion.html | 19 +- generated/api/pwtools.thermo.hplanck.html | 19 +- generated/api/pwtools.thermo.kb.html | 19 +- generated/api/pwtools.thermo.pi.html | 19 +- generated/api/pwtools.timer.TagTimer.html | 19 +- generated/api/pwtools.timer.TagTimer.p.html | 19 +- generated/api/pwtools.timer.TagTimer.pt.html | 19 +- generated/api/pwtools.timer.TagTimer.t.html | 19 +- generated/api/pwtools.verbose.VERBOSE.html | 19 +- generated/api/pwtools.verbose.verbose.html | 19 +- .../api/pwtools.visualize.ViewFactory.html | 21 +-- .../api/pwtools.visualize.assert_struct.html | 19 +- .../api/pwtools.visualize.avogadro_cmd.html | 19 +- .../api/pwtools.visualize.view_avogadro.html | 19 +- .../api/pwtools.visualize.view_jmol.html | 19 +- .../api/pwtools.visualize.view_vmd_axsf.html | 19 +- .../api/pwtools.visualize.view_vmd_xyz.html | 19 +- .../api/pwtools.visualize.view_xcrysden.html | 19 +- genindex.html | 19 +- index.html | 21 ++- py-modindex.html | 19 +- search.html | 25 ++- searchindex.js | 2 +- written/background/ase.html | 19 +- written/background/coord_trans.html | 19 +- written/background/index.html | 21 ++- written/background/param_study.html | 19 +- written/background/parsing.html | 19 +- written/background/phonon_dos.html | 21 +-- written/background/pwscf.html | 19 +- written/background/rbf.html | 35 ++-- written/cp2k_restart.html | 19 +- written/dispersion_example.html | 19 +- written/features.html | 19 +- written/index.html | 21 ++- written/install.html | 19 +- written/qha.html | 19 +- written/refs.html | 19 +- written/tutorial.html | 19 +- 1474 files changed, 15240 insertions(+), 13718 deletions(-) diff --git a/.buildinfo b/.buildinfo index f86c89d2..d12cc026 100644 --- a/.buildinfo +++ b/.buildinfo @@ -1,4 +1,4 @@ # Sphinx build info version 1 # This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done. -config: 39de84d337ca1c518d477137fdde77cb +config: fe8c1d3b967b2eeecf9897aaafb268bf tags: 645f666f9bcd5a90fca523b33c5a78b7 diff --git a/_modules/index.html b/_modules/index.html index eb50047c..f5c0aba3 100644 --- a/_modules/index.html +++ b/_modules/index.html @@ -6,17 +6,18 @@ Overview: module code — pwtools documentation - + - + + + -
@@ -25,7 +26,7 @@

pwtools

@@ -64,7 +65,7 @@

Related Topics

- +
@@ -121,11 +122,11 @@

All modules for which code is available

- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16
diff --git a/_modules/pwtools/arrayio.html b/_modules/pwtools/arrayio.html index 4ed41ddf..8d76ea06 100644 --- a/_modules/pwtools/arrayio.html +++ b/_modules/pwtools/arrayio.html @@ -6,17 +6,18 @@ pwtools.arrayio — pwtools documentation - + - + + + -
@@ -25,7 +26,7 @@

pwtools

@@ -66,7 +67,7 @@

Related Topics

- +
@@ -356,11 +357,11 @@

Source code for pwtools.arrayio
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16
diff --git a/_modules/pwtools/base.html b/_modules/pwtools/base.html index 6175bb60..e3cc22f0 100644 --- a/_modules/pwtools/base.html +++ b/_modules/pwtools/base.html @@ -6,17 +6,18 @@ pwtools.base — pwtools documentation - + - + + + -
@@ -25,7 +26,7 @@

pwtools

@@ -66,7 +67,7 @@

Related Topics

- +
@@ -483,11 +484,11 @@

Source code for pwtools.base
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16
diff --git a/_modules/pwtools/batch.html b/_modules/pwtools/batch.html index 1658b280..1ec47e9a 100644 --- a/_modules/pwtools/batch.html +++ b/_modules/pwtools/batch.html @@ -6,17 +6,18 @@ pwtools.batch — pwtools documentation - + - + + + -
@@ -25,7 +26,7 @@

pwtools

@@ -66,7 +67,7 @@

Related Topics

- +
@@ -920,11 +921,11 @@

Source code for pwtools.batch
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16
diff --git a/_modules/pwtools/calculators.html b/_modules/pwtools/calculators.html index ef2a4508..78d4e86c 100644 --- a/_modules/pwtools/calculators.html +++ b/_modules/pwtools/calculators.html @@ -6,17 +6,18 @@ pwtools.calculators — pwtools documentation - + - + + + -
@@ -25,7 +26,7 @@

pwtools

@@ -66,7 +67,7 @@

Related Topics

- +
@@ -565,11 +566,11 @@

Source code for pwtools.calculators
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16
diff --git a/_modules/pwtools/comb.html b/_modules/pwtools/comb.html index 4604a0ae..167f8c64 100644 --- a/_modules/pwtools/comb.html +++ b/_modules/pwtools/comb.html @@ -6,17 +6,18 @@ pwtools.comb — pwtools documentation - + - + + + -
@@ -25,7 +26,7 @@

pwtools

@@ -66,7 +67,7 @@

Related Topics

- +
@@ -201,11 +202,11 @@

Source code for pwtools.comb
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16
diff --git a/_modules/pwtools/common.html b/_modules/pwtools/common.html index 6d09ee5d..6189e9e2 100644 --- a/_modules/pwtools/common.html +++ b/_modules/pwtools/common.html @@ -6,17 +6,18 @@ pwtools.common — pwtools documentation - + - + + + -
@@ -25,7 +26,7 @@

pwtools

@@ -66,7 +67,7 @@

Related Topics

- +
@@ -930,11 +931,11 @@

Source code for pwtools.common
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16
diff --git a/_modules/pwtools/crys.html b/_modules/pwtools/crys.html index 144c32d1..7a6969db 100644 --- a/_modules/pwtools/crys.html +++ b/_modules/pwtools/crys.html @@ -6,17 +6,18 @@ pwtools.crys — pwtools documentation - + - + + + -
@@ -25,7 +26,7 @@

pwtools

@@ -66,7 +67,7 @@

Related Topics

- +
@@ -3847,11 +3848,11 @@

Source code for pwtools.crys
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16
diff --git a/_modules/pwtools/dcd.html b/_modules/pwtools/dcd.html index a51c4039..1833bc77 100644 --- a/_modules/pwtools/dcd.html +++ b/_modules/pwtools/dcd.html @@ -6,17 +6,18 @@ pwtools.dcd — pwtools documentation - + - + + + -
@@ -25,7 +26,7 @@

pwtools

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Related Topics

- +
@@ -362,11 +363,11 @@

Source code for pwtools.dcd
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16
diff --git a/_modules/pwtools/decorators.html b/_modules/pwtools/decorators.html index 9fd39100..719e8d83 100644 --- a/_modules/pwtools/decorators.html +++ b/_modules/pwtools/decorators.html @@ -6,17 +6,18 @@ pwtools.decorators — pwtools documentation - + - + + + -
@@ -25,7 +26,7 @@

pwtools

@@ -66,7 +67,7 @@

Related Topics

- +
@@ -230,11 +231,11 @@

Source code for pwtools.decorators
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16
diff --git a/_modules/pwtools/eos.html b/_modules/pwtools/eos.html index 4a1d17ff..1d1bc8b6 100644 --- a/_modules/pwtools/eos.html +++ b/_modules/pwtools/eos.html @@ -6,17 +6,18 @@ pwtools.eos — pwtools documentation - + - + + + -
@@ -25,7 +26,7 @@

pwtools

@@ -66,7 +67,7 @@

Related Topics

- +
@@ -768,11 +769,11 @@

Source code for pwtools.eos
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16
diff --git a/_modules/pwtools/io.html b/_modules/pwtools/io.html index 224930d7..26f94574 100644 --- a/_modules/pwtools/io.html +++ b/_modules/pwtools/io.html @@ -6,17 +6,18 @@ pwtools.io — pwtools documentation - + - + + + -
@@ -25,7 +26,7 @@

pwtools

@@ -66,7 +67,7 @@

Related Topics

- +
@@ -566,11 +567,11 @@

Source code for pwtools.io
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16
diff --git a/_modules/pwtools/kpath.html b/_modules/pwtools/kpath.html index f492b738..ba9d9285 100644 --- a/_modules/pwtools/kpath.html +++ b/_modules/pwtools/kpath.html @@ -6,17 +6,18 @@ pwtools.kpath — pwtools documentation - + - + + + -
@@ -25,7 +26,7 @@

pwtools

@@ -66,7 +67,7 @@

Related Topics

- +
@@ -300,11 +301,11 @@

Source code for pwtools.kpath
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16
diff --git a/_modules/pwtools/lammps.html b/_modules/pwtools/lammps.html index 9ad39ac3..be2e62f0 100644 --- a/_modules/pwtools/lammps.html +++ b/_modules/pwtools/lammps.html @@ -6,17 +6,18 @@ pwtools.lammps — pwtools documentation - + - + + + -
@@ -25,7 +26,7 @@

pwtools

@@ -66,7 +67,7 @@

Related Topics

- +
@@ -149,11 +150,11 @@

Source code for pwtools.lammps
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16
diff --git a/_modules/pwtools/mpl.html b/_modules/pwtools/mpl.html index 2853c58a..4ed09b94 100644 --- a/_modules/pwtools/mpl.html +++ b/_modules/pwtools/mpl.html @@ -6,17 +6,18 @@ pwtools.mpl — pwtools documentation - + - + + + -
@@ -25,7 +26,7 @@

pwtools

@@ -66,7 +67,7 @@

Related Topics

- +
@@ -999,11 +1000,11 @@

Source code for pwtools.mpl
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16
diff --git a/_modules/pwtools/mttk.html b/_modules/pwtools/mttk.html index 906236f0..bab50cab 100644 --- a/_modules/pwtools/mttk.html +++ b/_modules/pwtools/mttk.html @@ -6,17 +6,18 @@ pwtools.mttk — pwtools documentation - + - + + + -
@@ -25,7 +26,7 @@

pwtools

@@ -66,7 +67,7 @@

Related Topics

- +
@@ -245,11 +246,11 @@

Source code for pwtools.mttk
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16
diff --git a/_modules/pwtools/num.html b/_modules/pwtools/num.html index cbb4e1a3..ff5aa675 100644 --- a/_modules/pwtools/num.html +++ b/_modules/pwtools/num.html @@ -6,17 +6,18 @@ pwtools.num — pwtools documentation - + - + + + -
@@ -25,7 +26,7 @@

pwtools

@@ -66,7 +67,7 @@

Related Topics

- +
@@ -90,7 +91,7 @@

Source code for pwtools.num

 from math import sqrt, sin, cos, radians, pi
 import scipy.optimize as optimize
 from scipy.interpolate import bisplrep, bisplev, splev, splrep
-from scipy.integrate import simps
+from scipy.integrate import simpson as simps
 from pwtools import _flib
 import warnings
 
@@ -182,7 +183,7 @@ 
Source code for pwtools.num
         different scales.
     func : callable
         Function to do integration (like scipy.integrate.{simps,trapz,...}
-        Called as ``func(y,x)``. Default: simps
+        Called as ``func(y,x=x)``. Default: simps
 
     Returns
     -------
@@ -202,7 +203,7 @@ 
Source code for pwtools.num
         fx = fy = 1.0
         sx, sy = x, y
     # Area under unscaled y(x).
-    _area = func(sy, sx) * fx * fy
+    _area = func(sy, x=sx) * fx * fy
     return y * area / _area

 
 
@@ -1272,7 +1273,7 @@ 
Source code for pwtools.num
             a = np.unique(self.a2[:, colidx])
             axes.append(a)
             dims.append(len(a))
-        assert np.product(dims) == self.a2.shape[0]
+        assert np.prod(dims) == self.a2.shape[0]
         idx = itertools.product(*tuple(map(range, dims)))
         an = np.empty(dims, dtype=self.a2.dtype)
         # an[1,2,3] == an[(1,2,3)], need way to eliminate loop over index array
@@ -2083,11 +2084,11 @@ 
Source code for pwtools.num
     

   

     

-      ©2023, Steve Schmerler.
+      ©2023, Steve Schmerler.
       
       |
-      Powered by Sphinx 7.2.4
-      & Alabaster 0.7.13
+      Powered by Sphinx 7.3.7
+      & Alabaster 0.7.16
       
     

 
diff --git a/_modules/pwtools/parse.html b/_modules/pwtools/parse.html
index 7deeb50c..7afc1920 100644
--- a/_modules/pwtools/parse.html
+++ b/_modules/pwtools/parse.html
@@ -6,17 +6,18 @@
     
     pwtools.parse — pwtools  documentation
     
-    
+    
     
-    
+    
     
     
     
    
   
   
+
+  
   
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pwtools

     
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Related Topics

   
 
 

-
+
 
         

       

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Source code for pwtools.parse
     

   

     

-      ©2023, Steve Schmerler.
+      ©2023, Steve Schmerler.
       
       |
-      Powered by Sphinx 7.2.4
-      & Alabaster 0.7.13
+      Powered by Sphinx 7.3.7
+      & Alabaster 0.7.16
       
     

 
diff --git a/_modules/pwtools/pwscf.html b/_modules/pwtools/pwscf.html
index 530fd753..f50511a1 100644
--- a/_modules/pwtools/pwscf.html
+++ b/_modules/pwtools/pwscf.html
@@ -6,17 +6,18 @@
     
     pwtools.pwscf — pwtools  documentation
     
-    
+    
     
-    
+    
     
     
     
    
   
   
+
+  
   
-  
 
   
   

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pwtools

     
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-
+
 
         

       

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Source code for pwtools.pwscf
     

   

     

-      ©2023, Steve Schmerler.
+      ©2023, Steve Schmerler.
       
       |
-      Powered by Sphinx 7.2.4
-      & Alabaster 0.7.13
+      Powered by Sphinx 7.3.7
+      & Alabaster 0.7.16
       
     

 
diff --git a/_modules/pwtools/pydos.html b/_modules/pwtools/pydos.html
index 1a3ac052..ce413c40 100644
--- a/_modules/pwtools/pydos.html
+++ b/_modules/pwtools/pydos.html
@@ -6,17 +6,18 @@
     
     pwtools.pydos — pwtools  documentation
     
-    
+    
     
-    
+    
     
     
     
    
   
   
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+  
   
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pwtools

     
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-
+
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Source code for pwtools.pydos

 import os, warnings
 import numpy as np
 from scipy.fftpack import fft
-from scipy.signal import convolve, gaussian
-from pwtools import constants, _flib, num
+from pwtools import _flib, num
 from pwtools.verbose import verbose
 from pwtools.signal import pad_zeros, welch, mirror
 
@@ -452,11 +452,11 @@ 
Source code for pwtools.pydos
     

   

     

-      ©2023, Steve Schmerler.
+      ©2023, Steve Schmerler.
       
       |
-      Powered by Sphinx 7.2.4
-      & Alabaster 0.7.13
+      Powered by Sphinx 7.3.7
+      & Alabaster 0.7.16
       
     

 
diff --git a/_modules/pwtools/random.html b/_modules/pwtools/random.html
index 9d9c9c02..38108993 100644
--- a/_modules/pwtools/random.html
+++ b/_modules/pwtools/random.html
@@ -6,17 +6,18 @@
     
     pwtools.random — pwtools  documentation
     
-    
+    
     
-    
+    
     
     
     
    
   
   
+
+  
   
-  
 
   
   

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pwtools

     
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-
+
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Source code for pwtools.random
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16
diff --git a/_modules/pwtools/rbf/core.html b/_modules/pwtools/rbf/core.html index 9870c64b..476c584f 100644 --- a/_modules/pwtools/rbf/core.html +++ b/_modules/pwtools/rbf/core.html @@ -6,17 +6,18 @@ pwtools.rbf.core — pwtools documentation - + - + + + -
@@ -25,7 +26,7 @@

pwtools

@@ -66,7 +67,7 @@

Related Topics

- +
@@ -788,11 +789,11 @@

Source code for pwtools.rbf.core
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16
diff --git a/_modules/pwtools/rbf/hyperopt.html b/_modules/pwtools/rbf/hyperopt.html index 82a38828..c761ecc9 100644 --- a/_modules/pwtools/rbf/hyperopt.html +++ b/_modules/pwtools/rbf/hyperopt.html @@ -6,17 +6,18 @@ pwtools.rbf.hyperopt — pwtools documentation - + - + + + -
@@ -25,7 +26,7 @@

pwtools

@@ -66,7 +67,7 @@

Related Topics

- +
@@ -368,11 +369,11 @@

Source code for pwtools.rbf.hyperopt
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16
diff --git a/_modules/pwtools/signal.html b/_modules/pwtools/signal.html index 236beef6..5d6d1348 100644 --- a/_modules/pwtools/signal.html +++ b/_modules/pwtools/signal.html @@ -6,17 +6,18 @@ pwtools.signal — pwtools documentation - + - + + + -
@@ -25,7 +26,7 @@

pwtools

@@ -66,7 +67,7 @@

Related Topics

- +
@@ -93,8 +94,7 @@

Source code for pwtools.signal

 from itertools import product
 import numpy as np
 from scipy.fftpack import fft, ifft
-from scipy.signal import fftconvolve, gaussian, kaiserord, firwin, lfilter, freqz
-from scipy.integrate import trapz
+from scipy.signal import fftconvolve, kaiserord, firwin, lfilter, freqz
 from pwtools import _flib, num
 
 
@@ -404,7 +404,7 @@ 
Source code for pwtools.signal
 [docs]
 def welch(M, sym=1):
     """Welch window. Function skeleton shamelessly stolen from
-    scipy.signal.bartlett() and others."""
+    scipy.signal.windows.bartlett() and others."""
     if M < 1:
         return np.array([])
     if M == 1:
@@ -423,7 +423,7 @@ 
Source code for pwtools.signal
 [docs]
 def lorentz(M, std=1.0, sym=True):
     r"""Lorentz window (same as Cauchy function). Function skeleton stolen from
-    scipy.signal.gaussian().
+    scipy.signal.windows.gaussian().
 
     The Lorentz function is
 
@@ -743,35 +743,37 @@ 
Source code for pwtools.signal
 
     Examples
     --------
-    >>> from pwtools.signal import welch
+    >>> from pwtools.signal import welch, smooth
     >>> from numpy.random import rand
+    >>> from scipy.signal.windows import hann, gaussian
+    >>> from scipy.signal import convolve
     >>> x = linspace(0,2*pi,500); a=cos(x)+rand(500)
     >>> plot(a, color='0.7')
-    >>> k=scipy.signal.hann(21)
-    >>> plot(signal.smooth(a,k), 'r', label='hann')
-    >>> k=scipy.signal.gaussian(21, 3)
-    >>> plot(signal.smooth(a,k), 'g', label='gauss')
+    >>> k=hann(21)
+    >>> plot(smooth(a,k), 'r', label='hann')
+    >>> k=gaussian(21, 3)
+    >>> plot(smooth(a,k), 'g', label='gauss')
     >>> k=welch(21)
-    >>> plot(signal.smooth(a,k), 'y', label='welch')
+    >>> plot(smooth(a,k), 'y', label='welch')
     >>> legend()
     >>> # odd kernel [0,1,0] reproduces data exactly, i.e. convolution with
     >>> # delta peak
     >>> figure(); title('smooth with delta [0,1,0]')
     >>> x=linspace(0,2*pi,15); k=scipy.signal.hann(3)
     >>> plot(cos(x))
-    >>> plot(signal.smooth(cos(x),k), 'r')
+    >>> plot(smooth(cos(x),k), 'r')
     >>> legend()
     >>> # edge effects with normal convolution
     >>> figure(); title('edge effects')
-    >>> x=rand(20)+10; k=scipy.signal.hann(11);
-    >>> plot(x); plot(signal.smooth(x,k),label="smooth");
-    >>> plot(scipy.signal.convolve(x,k/k.sum(),'same'), label='convolve')
+    >>> x=rand(20)+10; k=hann(11);
+    >>> plot(x); plot(smooth(x,k),label="smooth");
+    >>> plot(convolve(x,k/k.sum(),'same'), label='convolve')
     >>> legend()
     >>> # edge effect methods
     >>> figure(); title('edge effect methods')
-    >>> x=rand(20)+10; k=scipy.signal.hann(20);
-    >>> plot(x); plot(signal.smooth(x,k,edge='m'),label="edge='m'");
-    >>> plot(signal.smooth(x,k,edge='c'),label="edge='c'");
+    >>> x=rand(20)+10; k=hann(20);
+    >>> plot(x); plot(smooth(x,k,edge='m'),label="edge='m'");
+    >>> plot(smooth(x,k,edge='c'),label="edge='c'");
     >>> legend()
     >>> # smooth a trajectory of atomic coordinates
     >>> figure(); title('trajectory')
@@ -779,8 +781,8 @@ 
Source code for pwtools.signal
     >>> a = rand(500,2,3) # (nstep, natoms, 3)
     >>> a[:,0,:] += cos(x)[:,None]
     >>> a[:,1,:] += sin(x)[:,None]
-    >>> k=scipy.signal.hann(21)[:,None,None]
-    >>> y = signal.smooth(a,k)
+    >>> k=hann(21)[:,None,None]
+    >>> y = smooth(a,k)
     >>> plot(a[:,0,0], color='0.7'); plot(y[:,0,0],'b',
     ...                                   label='atom1 x')
     >>> plot(a[:,1,0], color='0.7'); plot(y[:,1,0],'r',
@@ -1081,11 +1083,11 @@ 
Source code for pwtools.signal
     

   

     

-      ©2023, Steve Schmerler.
+      ©2023, Steve Schmerler.
       
       |
-      Powered by Sphinx 7.2.4
-      & Alabaster 0.7.13
+      Powered by Sphinx 7.3.7
+      & Alabaster 0.7.16
       
     

 
diff --git a/_modules/pwtools/sql.html b/_modules/pwtools/sql.html
index fbae0caf..dc5be654 100644
--- a/_modules/pwtools/sql.html
+++ b/_modules/pwtools/sql.html
@@ -6,17 +6,18 @@
     
     pwtools.sql — pwtools  documentation
     
-    
+    
     
-    
+    
     
     
     
    
   
   
+
+  
   
-  
 
   
   

@@ -25,7 +26,7 @@
         

 
pwtools

     
@@ -66,7 +67,7 @@ 
Related Topics

   
 
 

-
+
 
         

       

@@ -946,11 +947,11 @@ 
Source code for pwtools.sql
     

   

     

-      ©2023, Steve Schmerler.
+      ©2023, Steve Schmerler.
       
       |
-      Powered by Sphinx 7.2.4
-      & Alabaster 0.7.13
+      Powered by Sphinx 7.3.7
+      & Alabaster 0.7.16
       
     

 
diff --git a/_modules/pwtools/symmetry.html b/_modules/pwtools/symmetry.html
index 9d7d4e35..01f19108 100644
--- a/_modules/pwtools/symmetry.html
+++ b/_modules/pwtools/symmetry.html
@@ -6,17 +6,18 @@
     
     pwtools.symmetry — pwtools  documentation
     
-    
+    
     
-    
+    
     
     
     
    
   
   
+
+  
   
-  
 
   
   

@@ -25,7 +26,7 @@
         

 
pwtools

     
@@ -66,7 +67,7 @@ 
Related Topics

   
 
 

-
+
 
         

       

@@ -242,11 +243,11 @@ 
Source code for pwtools.symmetry
     

   

     

-      ©2023, Steve Schmerler.
+      ©2023, Steve Schmerler.
       
       |
-      Powered by Sphinx 7.2.4
-      & Alabaster 0.7.13
+      Powered by Sphinx 7.3.7
+      & Alabaster 0.7.16
       
     

 
diff --git a/_modules/pwtools/thermo.html b/_modules/pwtools/thermo.html
index 03c45b2e..a05018d4 100644
--- a/_modules/pwtools/thermo.html
+++ b/_modules/pwtools/thermo.html
@@ -6,17 +6,18 @@
     
     pwtools.thermo — pwtools  documentation
     
-    
+    
     
-    
+    
     
     
     
    
   
   
+
+  
   
-  
 
   
   

@@ -25,7 +26,7 @@
         

 
pwtools

     
@@ -66,7 +67,7 @@ 
Related Topics

   
 
 

-
+
 
         

       

@@ -90,7 +91,7 @@ 
Source code for pwtools.thermo
 import warnings
 
 import numpy as np
-from scipy.integrate import simps, trapz
+from scipy.integrate import trapezoid as trapz
 from pwtools.constants import kb, hplanck, R, pi, c0, Ry_to_J, eV,\
     eV_by_Ang3_to_GPa
 from pwtools.verbose import verbose
@@ -142,7 +143,7 @@ 
Source code for pwtools.thermo
             If not None, then re-normalize the area int(freq) dos to `dosarea`,
             after `skipfreq` was applied if used.
         integrator : callable
-            Function which integrates x-y data. Called as ``integrator(y,x)``,
+            Function which integrates x-y data. Called as ``integrator(y,x=x)``,
             like ``scipy.integrate.{trapz,simps}``. Usually, `trapz` is
             numerically more stable for weird DOS data and accurate enough if
             the frequency axis resolution is good.
@@ -253,7 +254,7 @@ 
Source code for pwtools.thermo
         fy = np.abs(y).max()
         sx = x / fx
         sy = y / fy
-        _area = self.integrator(sy, sx) * fx * fy
+        _area = self.integrator(sy, x=sx) * fx * fy
         return y*area/_area
 
     def _printwarn(self, msg):
@@ -982,11 +983,11 @@ 
Source code for pwtools.thermo
     

   

     

-      ©2023, Steve Schmerler.
+      ©2023, Steve Schmerler.
       
       |
-      Powered by Sphinx 7.2.4
-      & Alabaster 0.7.13
+      Powered by Sphinx 7.3.7
+      & Alabaster 0.7.16
       
     

 
diff --git a/_modules/pwtools/timer.html b/_modules/pwtools/timer.html
index d5fc410b..2d4a4633 100644
--- a/_modules/pwtools/timer.html
+++ b/_modules/pwtools/timer.html
@@ -6,17 +6,18 @@
     
     pwtools.timer — pwtools  documentation
     
-    
+    
     
-    
+    
     
     
     
    
   
   
+
+  
   
-  
 
   
   

@@ -25,7 +26,7 @@
         

 
pwtools

     
@@ -66,7 +67,7 @@ 
Related Topics

   
 
 

-
+
 
         

       

@@ -238,11 +239,11 @@ 
Source code for pwtools.timer
     

   

     

-      ©2023, Steve Schmerler.
+      ©2023, Steve Schmerler.
       
       |
-      Powered by Sphinx 7.2.4
-      & Alabaster 0.7.13
+      Powered by Sphinx 7.3.7
+      & Alabaster 0.7.16
       
     

 
diff --git a/_modules/pwtools/verbose.html b/_modules/pwtools/verbose.html
index b5c6c30c..351fe6ab 100644
--- a/_modules/pwtools/verbose.html
+++ b/_modules/pwtools/verbose.html
@@ -6,17 +6,18 @@
     
     pwtools.verbose — pwtools  documentation
     
-    
+    
     
-    
+    
     
     
     
    
   
   
+
+  
   
-  
 
   
   

@@ -25,7 +26,7 @@
         

 
pwtools

     
@@ -66,7 +67,7 @@ 
Related Topics

   
 
 

-
+
 
         

       

@@ -110,11 +111,11 @@ 
Source code for pwtools.verbose
     

   

     

-      ©2023, Steve Schmerler.
+      ©2023, Steve Schmerler.
       
       |
-      Powered by Sphinx 7.2.4
-      & Alabaster 0.7.13
+      Powered by Sphinx 7.3.7
+      & Alabaster 0.7.16
       
     

 
diff --git a/_modules/pwtools/visualize.html b/_modules/pwtools/visualize.html
index 7d0e9af3..5ae8ddb9 100644
--- a/_modules/pwtools/visualize.html
+++ b/_modules/pwtools/visualize.html
@@ -6,17 +6,18 @@
     
     pwtools.visualize — pwtools  documentation
     
-    
+    
     
-    
+    
     
     
     
    
   
   
+
+  
   
-  
 
   
   

@@ -25,7 +26,7 @@
         

 
pwtools

     
@@ -66,7 +67,7 @@ 
Related Topics

   
 
 

-
+
 
         

       

@@ -281,11 +282,11 @@ 
Source code for pwtools.visualize
     

   

     

-      ©2023, Steve Schmerler.
+      ©2023, Steve Schmerler.
       
       |
-      Powered by Sphinx 7.2.4
-      & Alabaster 0.7.13
+      Powered by Sphinx 7.3.7
+      & Alabaster 0.7.16
       
     

 
diff --git a/_static/alabaster.css b/_static/alabaster.css
index 8380e1ad..e5544449 100644
--- a/_static/alabaster.css
+++ b/_static/alabaster.css
@@ -69,6 +69,11 @@ div.relations {
 }
 
 
+div.sphinxsidebar {
+    max-height: 100%;
+    overflow-y: auto;
+}
+
 div.sphinxsidebar a {
     color: #444;
     text-decoration: none;
@@ -155,6 +160,14 @@ div.sphinxsidebar input {
     font-size: 1em;
 }
 
+div.sphinxsidebar #searchbox input[type="text"] {
+    width: 160px;
+}
+
+div.sphinxsidebar .search > div {
+    display: table-cell;
+}
+
 div.sphinxsidebar hr {
     border: none;
     height: 1px;
@@ -644,15 +657,7 @@ a:hover tt, a:hover code {
     display: none!important;
 }
 
-/* Make nested-list/multi-paragraph items look better in Releases changelog
- * pages. Without this, docutils' magical list fuckery causes inconsistent
- * formatting between different release sub-lists.
- */
-div#changelog > div.section > ul > li > p:only-child {
-    margin-bottom: 0;
-}
-
-/* Hide fugly table cell borders in ..bibliography:: directive output */
+/* Hide ugly table cell borders in ..bibliography:: directive output */
 table.docutils.citation, table.docutils.citation td, table.docutils.citation th {
   border: none;
   /* Below needed in some edge cases; if not applied, bottom shadows appear */
diff --git a/_static/basic.css b/_static/basic.css
index 30fee9d0..e5179b7a 100644
--- a/_static/basic.css
+++ b/_static/basic.css
@@ -4,7 +4,7 @@
  *
  * Sphinx stylesheet -- basic theme.
  *
- * :copyright: Copyright 2007-2023 by the Sphinx team, see AUTHORS.
+ * :copyright: Copyright 2007-2024 by the Sphinx team, see AUTHORS.
  * :license: BSD, see LICENSE for details.
  *
  */
@@ -222,7 +222,7 @@ table.modindextable td {
 /* -- general body styles --------------------------------------------------- */
 
 div.body {
-    min-width: 360px;
+    min-width: inherit;
     max-width: 800px;
 }
 
diff --git a/_static/doctools.js b/_static/doctools.js
index d06a71d7..4d67807d 100644
--- a/_static/doctools.js
+++ b/_static/doctools.js
@@ -4,7 +4,7 @@
  *
  * Base JavaScript utilities for all Sphinx HTML documentation.
  *
- * :copyright: Copyright 2007-2023 by the Sphinx team, see AUTHORS.
+ * :copyright: Copyright 2007-2024 by the Sphinx team, see AUTHORS.
  * :license: BSD, see LICENSE for details.
  *
  */
diff --git a/_static/language_data.js b/_static/language_data.js
index 250f5665..367b8ed8 100644
--- a/_static/language_data.js
+++ b/_static/language_data.js
@@ -5,7 +5,7 @@
  * This script contains the language-specific data used by searchtools.js,
  * namely the list of stopwords, stemmer, scorer and splitter.
  *
- * :copyright: Copyright 2007-2023 by the Sphinx team, see AUTHORS.
+ * :copyright: Copyright 2007-2024 by the Sphinx team, see AUTHORS.
  * :license: BSD, see LICENSE for details.
  *
  */
@@ -13,7 +13,7 @@
 var stopwords = ["a", "and", "are", "as", "at", "be", "but", "by", "for", "if", "in", "into", "is", "it", "near", "no", "not", "of", "on", "or", "such", "that", "the", "their", "then", "there", "these", "they", "this", "to", "was", "will", "with"];
 
 
-/* Non-minified version is copied as a separate JS file, is available */
+/* Non-minified version is copied as a separate JS file, if available */
 
 /**
  * Porter Stemmer
diff --git a/_static/searchtools.js b/_static/searchtools.js
index 7918c3fa..92da3f8b 100644
--- a/_static/searchtools.js
+++ b/_static/searchtools.js
@@ -4,7 +4,7 @@
  *
  * Sphinx JavaScript utilities for the full-text search.
  *
- * :copyright: Copyright 2007-2023 by the Sphinx team, see AUTHORS.
+ * :copyright: Copyright 2007-2024 by the Sphinx team, see AUTHORS.
  * :license: BSD, see LICENSE for details.
  *
  */
@@ -99,7 +99,7 @@ const _displayItem = (item, searchTerms, highlightTerms) => {
       .then((data) => {
         if (data)
           listItem.appendChild(
-            Search.makeSearchSummary(data, searchTerms)
+            Search.makeSearchSummary(data, searchTerms, anchor)
           );
         // highlight search terms in the summary
         if (SPHINX_HIGHLIGHT_ENABLED)  // set in sphinx_highlight.js
@@ -116,8 +116,8 @@ const _finishSearch = (resultCount) => {
     );
   else
     Search.status.innerText = _(
-      `Search finished, found ${resultCount} page(s) matching the search query.`
-    );
+      "Search finished, found ${resultCount} page(s) matching the search query."
+    ).replace('${resultCount}', resultCount);
 };
 const _displayNextItem = (
   results,
@@ -137,6 +137,22 @@ const _displayNextItem = (
   // search finished, update title and status message
   else _finishSearch(resultCount);
 };
+// Helper function used by query() to order search results.
+// Each input is an array of [docname, title, anchor, descr, score, filename].
+// Order the results by score (in opposite order of appearance, since the
+// `_displayNextItem` function uses pop() to retrieve items) and then alphabetically.
+const _orderResultsByScoreThenName = (a, b) => {
+  const leftScore = a[4];
+  const rightScore = b[4];
+  if (leftScore === rightScore) {
+    // same score: sort alphabetically
+    const leftTitle = a[1].toLowerCase();
+    const rightTitle = b[1].toLowerCase();
+    if (leftTitle === rightTitle) return 0;
+    return leftTitle > rightTitle ? -1 : 1; // inverted is intentional
+  }
+  return leftScore > rightScore ? 1 : -1;
+};
 
 /**
  * Default splitQuery function. Can be overridden in ``sphinx.search`` with a
@@ -160,13 +176,26 @@ const Search = {
   _queued_query: null,
   _pulse_status: -1,
 
-  htmlToText: (htmlString) => {
+  htmlToText: (htmlString, anchor) => {
     const htmlElement = new DOMParser().parseFromString(htmlString, 'text/html');
-    htmlElement.querySelectorAll(".headerlink").forEach((el) => { el.remove() });
+    for (const removalQuery of [".headerlinks", "script", "style"]) {
+      htmlElement.querySelectorAll(removalQuery).forEach((el) => { el.remove() });
+    }
+    if (anchor) {
+      const anchorContent = htmlElement.querySelector(`[role="main"] ${anchor}`);
+      if (anchorContent) return anchorContent.textContent;
+
+      console.warn(
+        `Anchored content block not found. Sphinx search tries to obtain it via DOM query '[role=main] ${anchor}'. Check your theme or template.`
+      );
+    }
+
+    // if anchor not specified or not found, fall back to main content
     const docContent = htmlElement.querySelector('[role="main"]');
-    if (docContent !== undefined) return docContent.textContent;
+    if (docContent) return docContent.textContent;
+
     console.warn(
-      "Content block not found. Sphinx search tries to obtain it via '[role=main]'. Could you check your theme or template."
+      "Content block not found. Sphinx search tries to obtain it via DOM query '[role=main]'. Check your theme or template."
     );
     return "";
   },
@@ -239,16 +268,7 @@ const Search = {
     else Search.deferQuery(query);
   },
 
-  /**
-   * execute search (requires search index to be loaded)
-   */
-  query: (query) => {
-    const filenames = Search._index.filenames;
-    const docNames = Search._index.docnames;
-    const titles = Search._index.titles;
-    const allTitles = Search._index.alltitles;
-    const indexEntries = Search._index.indexentries;
-
+  _parseQuery: (query) => {
     // stem the search terms and add them to the correct list
     const stemmer = new Stemmer();
     const searchTerms = new Set();
@@ -284,16 +304,32 @@ const Search = {
     // console.info("required: ", [...searchTerms]);
     // console.info("excluded: ", [...excludedTerms]);
 
-    // array of [docname, title, anchor, descr, score, filename]
-    let results = [];
+    return [query, searchTerms, excludedTerms, highlightTerms, objectTerms];
+  },
+
+  /**
+   * execute search (requires search index to be loaded)
+   */
+  _performSearch: (query, searchTerms, excludedTerms, highlightTerms, objectTerms) => {
+    const filenames = Search._index.filenames;
+    const docNames = Search._index.docnames;
+    const titles = Search._index.titles;
+    const allTitles = Search._index.alltitles;
+    const indexEntries = Search._index.indexentries;
+
+    // Collect multiple result groups to be sorted separately and then ordered.
+    // Each is an array of [docname, title, anchor, descr, score, filename].
+    const normalResults = [];
+    const nonMainIndexResults = [];
+
     _removeChildren(document.getElementById("search-progress"));
 
-    const queryLower = query.toLowerCase();
+    const queryLower = query.toLowerCase().trim();
     for (const [title, foundTitles] of Object.entries(allTitles)) {
-      if (title.toLowerCase().includes(queryLower) && (queryLower.length >= title.length/2)) {
+      if (title.toLowerCase().trim().includes(queryLower) && (queryLower.length >= title.length/2)) {
         for (const [file, id] of foundTitles) {
           let score = Math.round(100 * queryLower.length / title.length)
-          results.push([
+          normalResults.push([
             docNames[file],
             titles[file] !== title ? `${titles[file]} > ${title}` : title,
             id !== null ? "#" + id : "",
@@ -308,46 +344,47 @@ const Search = {
     // search for explicit entries in index directives
     for (const [entry, foundEntries] of Object.entries(indexEntries)) {
       if (entry.includes(queryLower) && (queryLower.length >= entry.length/2)) {
-        for (const [file, id] of foundEntries) {
-          let score = Math.round(100 * queryLower.length / entry.length)
-          results.push([
+        for (const [file, id, isMain] of foundEntries) {
+          const score = Math.round(100 * queryLower.length / entry.length);
+          const result = [
             docNames[file],
             titles[file],
             id ? "#" + id : "",
             null,
             score,
             filenames[file],
-          ]);
+          ];
+          if (isMain) {
+            normalResults.push(result);
+          } else {
+            nonMainIndexResults.push(result);
+          }
         }
       }
     }
 
     // lookup as object
     objectTerms.forEach((term) =>
-      results.push(...Search.performObjectSearch(term, objectTerms))
+      normalResults.push(...Search.performObjectSearch(term, objectTerms))
     );
 
     // lookup as search terms in fulltext
-    results.push(...Search.performTermsSearch(searchTerms, excludedTerms));
+    normalResults.push(...Search.performTermsSearch(searchTerms, excludedTerms));
 
     // let the scorer override scores with a custom scoring function
-    if (Scorer.score) results.forEach((item) => (item[4] = Scorer.score(item)));
-
-    // now sort the results by score (in opposite order of appearance, since the
-    // display function below uses pop() to retrieve items) and then
-    // alphabetically
-    results.sort((a, b) => {
-      const leftScore = a[4];
-      const rightScore = b[4];
-      if (leftScore === rightScore) {
-        // same score: sort alphabetically
-        const leftTitle = a[1].toLowerCase();
-        const rightTitle = b[1].toLowerCase();
-        if (leftTitle === rightTitle) return 0;
-        return leftTitle > rightTitle ? -1 : 1; // inverted is intentional
-      }
-      return leftScore > rightScore ? 1 : -1;
-    });
+    if (Scorer.score) {
+      normalResults.forEach((item) => (item[4] = Scorer.score(item)));
+      nonMainIndexResults.forEach((item) => (item[4] = Scorer.score(item)));
+    }
+
+    // Sort each group of results by score and then alphabetically by name.
+    normalResults.sort(_orderResultsByScoreThenName);
+    nonMainIndexResults.sort(_orderResultsByScoreThenName);
+
+    // Combine the result groups in (reverse) order.
+    // Non-main index entries are typically arbitrary cross-references,
+    // so display them after other results.
+    let results = [...nonMainIndexResults, ...normalResults];
 
     // remove duplicate search results
     // note the reversing of results, so that in the case of duplicates, the highest-scoring entry is kept
@@ -361,7 +398,12 @@ const Search = {
       return acc;
     }, []);
 
-    results = results.reverse();
+    return results.reverse();
+  },
+
+  query: (query) => {
+    const [searchQuery, searchTerms, excludedTerms, highlightTerms, objectTerms] = Search._parseQuery(query);
+    const results = Search._performSearch(searchQuery, searchTerms, excludedTerms, highlightTerms, objectTerms);
 
     // for debugging
     //Search.lastresults = results.slice();  // a copy
@@ -466,14 +508,18 @@ const Search = {
       // add support for partial matches
       if (word.length > 2) {
         const escapedWord = _escapeRegExp(word);
-        Object.keys(terms).forEach((term) => {
-          if (term.match(escapedWord) && !terms[word])
-            arr.push({ files: terms[term], score: Scorer.partialTerm });
-        });
-        Object.keys(titleTerms).forEach((term) => {
-          if (term.match(escapedWord) && !titleTerms[word])
-            arr.push({ files: titleTerms[word], score: Scorer.partialTitle });
-        });
+        if (!terms.hasOwnProperty(word)) {
+          Object.keys(terms).forEach((term) => {
+            if (term.match(escapedWord))
+              arr.push({ files: terms[term], score: Scorer.partialTerm });
+          });
+        }
+        if (!titleTerms.hasOwnProperty(word)) {
+          Object.keys(titleTerms).forEach((term) => {
+            if (term.match(escapedWord))
+              arr.push({ files: titleTerms[term], score: Scorer.partialTitle });
+          });
+        }
       }
 
       // no match but word was a required one
@@ -496,9 +542,8 @@ const Search = {
 
       // create the mapping
       files.forEach((file) => {
-        if (fileMap.has(file) && fileMap.get(file).indexOf(word) === -1)
-          fileMap.get(file).push(word);
-        else fileMap.set(file, [word]);
+        if (!fileMap.has(file)) fileMap.set(file, [word]);
+        else if (fileMap.get(file).indexOf(word) === -1) fileMap.get(file).push(word);
       });
     });
 
@@ -549,8 +594,8 @@ const Search = {
    * search summary for a given text. keywords is a list
    * of stemmed words.
    */
-  makeSearchSummary: (htmlText, keywords) => {
-    const text = Search.htmlToText(htmlText);
+  makeSearchSummary: (htmlText, keywords, anchor) => {
+    const text = Search.htmlToText(htmlText, anchor);
     if (text === "") return null;
 
     const textLower = text.toLowerCase();
diff --git a/generated/api/__sphinx_autodoc_module__pwtools._dcd.html b/generated/api/__sphinx_autodoc_module__pwtools._dcd.html
index eecbcbee..06716eac 100644
--- a/generated/api/__sphinx_autodoc_module__pwtools._dcd.html
+++ b/generated/api/__sphinx_autodoc_module__pwtools._dcd.html
@@ -7,9 +7,9 @@
 
     _dcd — pwtools  documentation
     
-    
+    
     
-    
+    
     
     
     
@@ -18,8 +18,9 @@
    
   
   
+
+  
   
-  
 
   
   

@@ -28,7 +29,7 @@
         

 
pwtools

     
@@ -71,7 +72,7 @@ 
Related Topics

   
 
 

-
+
 
         

       

@@ -91,7 +92,7 @@ 
Quick search

             
   

 
_dcd

-
This module ‘_dcd’ is auto-generated with f2py (version:1.25.2).
+
This module ‘_dcd’ is auto-generated with f2py (version:2.0.0).
 Functions:

 

 
unt = open_file(filename)
@@ -130,11 +131,11 @@ 
_dcd
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | _flib — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -91,7 +92,7 @@

Quick search

_flib

-

This module ‘_flib’ is auto-generated with f2py (version:1.25.2). +

This module ‘_flib’ is auto-generated with f2py (version:2.0.0). Functions:

c = vacf(v,m,c,method,use_m,nthreads=,natoms=shape(v, 1),nstep=shape(v, 0)) @@ -158,11 +159,11 @@

_flib<

- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | arrayio — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -130,11 +131,11 @@

arrayio
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | atomic_data — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -152,11 +153,11 @@

atomic_data
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | base — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -108,11 +109,11 @@

base
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | batch — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -126,11 +127,11 @@

batch
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | calculators — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -163,11 +164,11 @@

calculators
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | comb — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -114,11 +115,11 @@

comb
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | common — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -94,7 +95,7 @@

common - + @@ -213,11 +214,11 @@

common
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | config — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -111,11 +112,11 @@

config
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | constants — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -341,11 +342,11 @@

Useful conversions
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | crys — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -273,11 +274,11 @@

crys
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | dcd — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -139,11 +140,11 @@

dcd

- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | decorators — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -114,11 +115,11 @@

decorators
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | eos — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -156,11 +157,11 @@

eos

- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | io — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -184,11 +185,11 @@

io

- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | kpath — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -117,11 +118,11 @@

kpath
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | lammps — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -108,11 +109,11 @@

lammps
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | mpl — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -249,11 +250,11 @@

mpl

- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | mttk — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -147,11 +148,11 @@

mttk
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | num — pwtools documentation - + - + + + @@ -18,8 +20,9 @@ + + -
@@ -28,7 +31,7 @@

pwtools

@@ -71,7 +74,7 @@

Related Topics

- +
@@ -97,7 +100,7 @@

num

Transform 2d array a2 to nd array an.

- + @@ -207,11 +210,11 @@

num

- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | parse — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -312,11 +313,11 @@

Using Parsing classes
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwscf — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -96,7 +97,7 @@

pwscf

EPS

Double-precision floating-point number type, compatible with Python float and C double.

Double-precision floating-point number type, compatible with Python float and C double.

add_to_config(config, info)

Add sections and key-val paris in info to config.

EPS

Double-precision floating-point number type, compatible with Python float and C double.

Double-precision floating-point number type, compatible with Python float and C double.

Fit1D(x, y)

Base class for 1D data fit/interpolation classes (Spline, PolyFit1D).
- + @@ -164,11 +165,11 @@

pwscf
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pydos — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -140,11 +141,11 @@

pydos
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | random — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -117,11 +118,11 @@

random
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | rbf.core — pwtools documentation - + - + @@ -20,8 +20,9 @@ + + -
@@ -30,7 +31,7 @@

pwtools

@@ -73,7 +74,7 @@

Related Topics

- +
@@ -141,11 +142,11 @@

rbf.core
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | rbf.hyperopt — pwtools documentation - + - + @@ -20,8 +20,9 @@ + + -
@@ -30,7 +31,7 @@

pwtools

@@ -73,7 +74,7 @@

Related Topics

- +
@@ -116,11 +117,11 @@

rbf.hyperopt
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | regex — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -109,11 +110,11 @@

regex
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | signal — pwtools documentation - + - + + + @@ -18,8 +20,9 @@ + + -
@@ -28,7 +31,7 @@

pwtools

@@ -71,7 +74,7 @@

Related Topics

- +
@@ -155,11 +158,11 @@

signal
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | sql — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -136,11 +137,11 @@

sql

- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | symmetry — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -120,11 +121,11 @@

symmetry
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | thermo — pwtools documentation - + - + + + @@ -18,8 +20,9 @@ + + -
@@ -28,7 +31,7 @@

pwtools

@@ -71,7 +74,7 @@

Related Topics

- +
@@ -148,11 +151,11 @@

thermo
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | timer — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -108,11 +109,11 @@

timer
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | verbose — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -111,11 +112,11 @@

verbose
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | visualize — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -71,7 +72,7 @@

Related Topics

- +
@@ -107,7 +108,7 @@

visualize
Parameters:
- + @@ -138,11 +141,11 @@

API Reference
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools._dcd.get_dcd_file_info — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -73,7 +74,7 @@

Related Topics

- +
@@ -101,8 +102,8 @@

pwtools._dcd.get_dcd_file_info
Parameters:
    -

  • filename (input string(len=1024)) –

    • -

  • nstephdr (input int) –

    • +

  • filename (input string(len=1024))

    • +

  • nstephdr (input int)

Returns:
@@ -126,11 +127,11 @@

pwtools._dcd.get_dcd_file_info
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools._dcd.open_file — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -73,7 +74,7 @@

Related Topics

- +
@@ -100,7 +101,7 @@

pwtools._dcd.open_fileWrapper for open_file.

Parameters:
-

filename (input string(len=1024)) –

+

filename (input string(len=1024))

Returns:

unt

@@ -121,11 +122,11 @@

pwtools._dcd.open_file
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools._dcd.read_dcd_data — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -73,7 +74,7 @@

Related Topics

- +
@@ -101,10 +102,10 @@

pwtools._dcd.read_dcd_data
Parameters:
    -

  • filename (input string(len=1024)) –

    • -

  • nstep (input int) –

    • -

  • natoms (input int) –

    • -

  • convang (input int) –

    • +

  • filename (input string(len=1024))

    • +

  • nstep (input int)

    • +

  • natoms (input int)

    • +

  • convang (input int)

Returns:
@@ -127,11 +128,11 @@

pwtools._dcd.read_dcd_data
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools._dcd.read_dcd_data_from_unit — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -73,7 +74,7 @@

Related Topics

- +
@@ -101,10 +102,10 @@

pwtools._dcd.read_dcd_data_from_unit
Parameters:
    -

  • unt (input int) –

    • -

  • nstep (input int) –

    • -

  • natoms (input int) –

    • -

  • convang (input int) –

    • +

  • unt (input int)

    • +

  • nstep (input int)

    • +

  • natoms (input int)

    • +

  • convang (input int)

Returns:
@@ -127,11 +128,11 @@

pwtools._dcd.read_dcd_data_from_unit
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools._dcd.read_dcd_header_from_unit — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -73,7 +74,7 @@

Related Topics

- +
@@ -100,7 +101,7 @@

pwtools._dcd.read_dcd_header_from_unitread_dcd_header_from_unit.

Parameters:
-

unt (input int) –

+

unt (input int)

Returns:

 - + @@ -101,10 +102,10 @@

pwtools._flib.acorr
Parameters:
    -

  • v (input rank-1 array('d') with bounds (nstep)) –

    • -

  • c (input rank-1 array('d') with bounds (nstep)) –

    • -

  • method (input int) –

    • -

  • norm (input int) –

    • +

  • v (input rank-1 array('d') with bounds (nstep))

    • +

  • c (input rank-1 array('d') with bounds (nstep))

    • +

  • method (input int)

    • +

  • norm (input int)

  • nstep (input int, optional) – Default: shape(v, 0)

@@ -127,11 +128,11 @@

pwtools._flib.acorr
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools._flib.angles — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -73,7 +74,7 @@

Related Topics

- +
@@ -101,11 +102,11 @@

pwtools._flib.angles
Parameters:
    -

  • distvecs (input rank-3 array('d') with bounds (natoms,natoms,3)) –

    • -

  • dists (input rank-2 array('d') with bounds (natoms,natoms)) –

    • -

  • mask_val (input float) –

    • -

  • deg (input int) –

    • -

  • anglesijk (input rank-3 array('d') with bounds (natoms,natoms,natoms)) –

    • +

  • distvecs (input rank-3 array('d') with bounds (natoms,natoms,3))

    • +

  • dists (input rank-2 array('d') with bounds (natoms,natoms))

    • +

  • mask_val (input float)

    • +

  • deg (input int)

    • +

  • anglesijk (input rank-3 array('d') with bounds (natoms,natoms,natoms))

  • overwrite_anglesijk (input int, optional) – Default: 1

  • natoms (input int, optional) – Default: shape(distvecs, 0)

@@ -129,11 +130,11 @@

pwtools._flib.angles
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools._flib.cart2frac — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

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Related Topics

- +
@@ -101,8 +102,8 @@

pwtools._flib.cart2frac
Parameters:
    -

  • coords (input rank-2 array('d') with bounds (natoms,3)) –

    • -

  • cell (input rank-2 array('d') with bounds (3,3)) –

    • +

  • coords (input rank-2 array('d') with bounds (natoms,3))

    • +

  • cell (input rank-2 array('d') with bounds (3,3))

  • natoms (input int, optional) – Default: shape(coords, 0)

@@ -125,11 +126,11 @@

pwtools._flib.cart2frac
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools._flib.cart2frac_traj — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

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- +
@@ -101,8 +102,8 @@

pwtools._flib.cart2frac_traj
Parameters:
    -

  • coords (input rank-3 array('d') with bounds (nstep,natoms,3)) –

    • -

  • cell (input rank-3 array('d') with bounds (nstep,3,3)) –

    • +

  • coords (input rank-3 array('d') with bounds (nstep,natoms,3))

    • +

  • cell (input rank-3 array('d') with bounds (nstep,3,3))

  • nstep (input int, optional) – Default: shape(coords, 0)

  • natoms (input int, optional) – Default: shape(coords, 1)

@@ -126,11 +127,11 @@

pwtools._flib.cart2frac_traj
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools._flib.distances_traj — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

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- +
@@ -101,10 +102,10 @@

pwtools._flib.distances_traj
Parameters:
- + @@ -101,9 +102,9 @@

pwtools._flib.distsq
Parameters:
- + @@ -101,12 +102,12 @@

pwtools._flib.distsq_frac
Parameters:
- + @@ -101,8 +102,8 @@

pwtools._flib.frac2cart
Parameters:
    -

  • coords_frac (input rank-2 array('d') with bounds (natoms,3)) –

    • -

  • cell (input rank-2 array('d') with bounds (3,3)) –

    • +

  • coords_frac (input rank-2 array('d') with bounds (natoms,3))

    • +

  • cell (input rank-2 array('d') with bounds (3,3))

  • natoms (input int, optional) – Default: shape(coords_frac, 0)

@@ -125,11 +126,11 @@

pwtools._flib.frac2cart
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools._flib.frac2cart_traj — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -73,7 +74,7 @@

Related Topics

- +
@@ -101,8 +102,8 @@

pwtools._flib.frac2cart_traj
Parameters:
    -

  • coords_frac (input rank-3 array('d') with bounds (nstep,natoms,3)) –

    • -

  • cell (input rank-3 array('d') with bounds (nstep,3,3)) –

    • +

  • coords_frac (input rank-3 array('d') with bounds (nstep,natoms,3))

    • +

  • cell (input rank-3 array('d') with bounds (nstep,3,3))

  • nstep (input int, optional) – Default: shape(coords_frac, 0)

  • natoms (input int, optional) – Default: shape(coords_frac, 1)

@@ -126,11 +127,11 @@

pwtools._flib.frac2cart_traj
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools._flib.solve — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

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Related Topics

- +
@@ -101,8 +102,8 @@

pwtools._flib.solve
Parameters:
    -

  • aa (input rank-2 array('d') with bounds (nn,nn)) –

    • -

  • bb (input rank-1 array('d') with bounds (nn)) –

    • +

  • aa (input rank-2 array('d') with bounds (nn,nn))

    • +

  • bb (input rank-1 array('d') with bounds (nn))

  • nn (input int, optional) – Default: shape(aa, 0)

@@ -125,11 +126,11 @@

pwtools._flib.solve
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools._flib.vacf — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

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- +
@@ -101,12 +102,12 @@

pwtools._flib.vacf
Parameters:
    -

  • v (input rank-3 array('d') with bounds (nstep,natoms,3)) –

    • -

  • m (input rank-1 array('d') with bounds (natoms)) –

    • -

  • c (input rank-1 array('d') with bounds (nstep)) –

    • -

  • method (input int) –

    • -

  • use_m (input int) –

    • -

  • nthreads (input int) –

    • +

  • v (input rank-3 array('d') with bounds (nstep,natoms,3))

    • +

  • m (input rank-1 array('d') with bounds (natoms))

    • +

  • c (input rank-1 array('d') with bounds (nstep))

    • +

  • method (input int)

    • +

  • use_m (input int)

    • +

  • nthreads (input int)

  • natoms (input int, optional) – Default: shape(v, 1)

  • nstep (input int, optional) – Default: shape(v, 0)

@@ -130,11 +131,11 @@

pwtools._flib.vacf
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools._flib.vect_loops — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -73,7 +74,7 @@

Related Topics

- +
@@ -101,7 +102,7 @@

pwtools._flib.vect_loops
Parameters:
    -

  • v (input rank-3 array('d') with bounds (nstep,natoms,3)) –

    • +

  • v (input rank-3 array('d') with bounds (nstep,natoms,3))

  • natoms (input int, optional) – Default: shape(v, 1)

  • nstep (input int, optional) – Default: shape(v, 0)

@@ -125,11 +126,11 @@

pwtools._flib.vect_loops
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.arrayio.HEADER_COMMENT — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

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- +
@@ -117,11 +118,11 @@

pwtools.arrayio.HEADER_COMMENT
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.arrayio.HEADER_MAXLINES — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

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- +
@@ -120,11 +121,11 @@

pwtools.arrayio.HEADER_MAXLINES
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.arrayio.TXT_MAXDIM — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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pwtools

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pwtools.arrayio.TXT_MAXDIM
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.arrayio._read_header_config — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

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@@ -101,9 +102,9 @@

pwtools.arrayio._read_header_config
Parameters:
    -

  • fh (file handle, readable) –

    • -

  • header_maxlines (max lines to read down from top of the file) –

    • -

  • header_comment (comment sign w/ which the header must be prefixed) –

    • +

  • fh (file handle, readable)

    • +

  • header_maxlines (max lines to read down from top of the file)

    • +

  • header_comment (comment sign w/ which the header must be prefixed)

Return type:
@@ -134,11 +135,11 @@

pwtools.arrayio._read_header_config
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.arrayio._write_header_config — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -73,7 +74,7 @@

Related Topics

- +
@@ -110,11 +111,11 @@

pwtools.arrayio._write_header_config
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.arrayio.arr2d_to_3d — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

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Related Topics

- +
@@ -101,7 +102,7 @@

pwtools.arrayio.arr2d_to_3d
Parameters:
    -

  • arr (2d array) –

    • +

  • arr (2d array)

  • shape (tuple) – Target shape of 3d array

  • axis (int) – Axis of 3d arr along which 2d chunks are placed.

@@ -132,11 +133,11 @@

pwtools.arrayio.arr2d_to_3d
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.arrayio.readtxt — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -73,7 +74,7 @@

Related Topics

- +
@@ -110,9 +111,9 @@

pwtools.arrayio.readtxt
Parameters:
    -

  • fh (file_like) –

    • -

  • axis (int) –

    • -

  • shape (tuple) –

    • +

  • fh (file_like)

    • +

  • axis (int)

    • +

  • shape (tuple)

  • **kwargs (keyword args passed to numpy.loadtxt(), e.g. comments='@@' to) – ignore weird lines etc.

@@ -132,11 +133,11 @@

pwtools.arrayio.readtxt
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.arrayio.writetxt — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

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@@ -103,10 +104,10 @@

pwtools.arrayio.writetxt
Parameters:
    -

  • fn (filename) –

    • -

  • arr (nd array) –

    • -

  • axis (axis along which 2d chunks are written) –

    • -

  • maxdim (highest number of dims that arr is allowed to have) –

    • +

  • fn (filename)

    • +

  • arr (nd array)

    • +

  • axis (axis along which 2d chunks are written)

    • +

  • maxdim (highest number of dims that arr is allowed to have)

  • header (bool) – Write ini style header. Can be used by readtxt().

@@ -123,11 +124,11 @@

pwtools.arrayio.writetxt
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.atomic_data.covalent_radii — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

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Related Topics

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@@ -113,7 +114,7 @@

pwtools.atomic_data.covalent_radii
Parameters:

@@ -354,11 +355,11 @@

pwtools.atomic_data.covalent_radii
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.atomic_data.masses — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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pwtools

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pwtools.atomic_data.masses
Parameters:

@@ -354,11 +355,11 @@

pwtools.atomic_data.masses
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.atomic_data.missing — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -73,7 +74,7 @@

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pwtools.atomic_data.missing
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.atomic_data.numbers — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

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pwtools.atomic_data.numbers
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.atomic_data.pt — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -73,7 +74,7 @@

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@@ -95,7 +96,7 @@

Quick search

pwtools.atomic_data.pt

-pwtools.atomic_data.pt = {'Ac': {'cov_rad': 2.15, 'mass': 227.0, 'number': 89}, 'Ag': {'cov_rad': 1.45, 'mass': 107.8682, 'number': 47}, 'Al': {'cov_rad': 1.21, 'mass': 26.9815386, 'number': 13}, 'Am': {'cov_rad': 1.8, 'mass': 243.0, 'number': 95}, 'Ar': {'cov_rad': 1.06, 'mass': 39.948, 'number': 18}, 'As': {'cov_rad': 1.19, 'mass': 74.9216, 'number': 33}, 'At': {'cov_rad': 1.5, 'mass': 210.0, 'number': 85}, 'Au': {'cov_rad': 1.36, 'mass': 196.966569, 'number': 79}, 'B': {'cov_rad': 0.84, 'mass': 10.811, 'number': 5}, 'Ba': {'cov_rad': 2.15, 'mass': 137.327, 'number': 56}, 'Be': {'cov_rad': 0.96, 'mass': 9.012182, 'number': 4}, 'Bh': {'cov_rad': -1.0, 'mass': 272.0, 'number': 107}, 'Bi': {'cov_rad': 1.48, 'mass': 208.9804, 'number': 83}, 'Bk': {'cov_rad': -1.0, 'mass': 247.0, 'number': 97}, 'Br': {'cov_rad': 1.2, 'mass': 79.904, 'number': 35}, 'C': {'cov_rad': 0.76, 'mass': 12.0107, 'number': 6}, 'Ca': {'cov_rad': 1.76, 'mass': 40.078, 'number': 20}, 'Cd': {'cov_rad': 1.44, 'mass': 112.411, 'number': 48}, 'Ce': {'cov_rad': 2.04, 'mass': 140.116, 'number': 58}, 'Cf': {'cov_rad': -1.0, 'mass': 251.0, 'number': 98}, 'Cl': {'cov_rad': 1.02, 'mass': 35.453, 'number': 17}, 'Cm': {'cov_rad': 1.69, 'mass': 247.0, 'number': 96}, 'Co': {'cov_rad': 1.26, 'mass': 58.933195, 'number': 27}, 'Cr': {'cov_rad': 1.39, 'mass': 51.9961, 'number': 24}, 'Cs': {'cov_rad': 2.44, 'mass': 132.9054519, 'number': 55}, 'Cu': {'cov_rad': 1.32, 'mass': 63.546, 'number': 29}, 'Db': {'cov_rad': -1.0, 'mass': 268.0, 'number': 105}, 'Ds': {'cov_rad': -1.0, 'mass': 281.0, 'number': 110}, 'Dy': {'cov_rad': 1.92, 'mass': 162.5, 'number': 66}, 'Er': {'cov_rad': 1.89, 'mass': 167.259, 'number': 68}, 'Es': {'cov_rad': -1.0, 'mass': 252.0, 'number': 99}, 'Eu': {'cov_rad': 1.98, 'mass': 151.964, 'number': 63}, 'F': {'cov_rad': 0.57, 'mass': 18.9984032, 'number': 9}, 'Fe': {'cov_rad': 1.32, 'mass': 55.845, 'number': 26}, 'Fm': {'cov_rad': -1.0, 'mass': 257.0, 'number': 100}, 'Fr': {'cov_rad': 2.6, 'mass': 223.0, 'number': 87}, 'Ga': {'cov_rad': 1.22, 'mass': 69.723, 'number': 31}, 'Gd': {'cov_rad': 1.96, 'mass': 157.25, 'number': 64}, 'Ge': {'cov_rad': 1.2, 'mass': 72.64, 'number': 32}, 'H': {'cov_rad': 0.31, 'mass': 1.00794, 'number': 1}, 'He': {'cov_rad': 0.28, 'mass': 4.002602, 'number': 2}, 'Hf': {'cov_rad': 1.75, 'mass': 178.49, 'number': 72}, 'Hg': {'cov_rad': 1.32, 'mass': 200.59, 'number': 80}, 'Ho': {'cov_rad': 1.92, 'mass': 164.93032, 'number': 67}, 'Hs': {'cov_rad': -1.0, 'mass': 270.0, 'number': 108}, 'I': {'cov_rad': 1.39, 'mass': 126.90447, 'number': 53}, 'In': {'cov_rad': 1.42, 'mass': 114.818, 'number': 49}, 'Ir': {'cov_rad': 1.41, 'mass': 192.217, 'number': 77}, 'K': {'cov_rad': 2.03, 'mass': 39.0983, 'number': 19}, 'Kr': {'cov_rad': 1.16, 'mass': 83.798, 'number': 36}, 'La': {'cov_rad': 2.07, 'mass': 138.90547, 'number': 57}, 'Li': {'cov_rad': 1.28, 'mass': 6.941, 'number': 3}, 'Lr': {'cov_rad': -1.0, 'mass': 262.0, 'number': 103}, 'Lu': {'cov_rad': 1.87, 'mass': 174.9668, 'number': 71}, 'Md': {'cov_rad': -1.0, 'mass': 258.0, 'number': 101}, 'Mg': {'cov_rad': 1.41, 'mass': 24.305, 'number': 12}, 'Mn': {'cov_rad': 1.39, 'mass': 54.938045, 'number': 25}, 'Mo': {'cov_rad': 1.54, 'mass': 95.96, 'number': 42}, 'Mt': {'cov_rad': -1.0, 'mass': 276.0, 'number': 109}, 'N': {'cov_rad': 0.71, 'mass': 14.0067, 'number': 7}, 'Na': {'cov_rad': 1.66, 'mass': 22.98976928, 'number': 11}, 'Nb': {'cov_rad': 1.64, 'mass': 92.90638, 'number': 41}, 'Nd': {'cov_rad': 2.01, 'mass': 144.242, 'number': 60}, 'Ne': {'cov_rad': 0.58, 'mass': 20.1797, 'number': 10}, 'Ni': {'cov_rad': 1.24, 'mass': 58.6934, 'number': 28}, 'No': {'cov_rad': -1.0, 'mass': 259.0, 'number': 102}, 'Np': {'cov_rad': 1.9, 'mass': 237.0, 'number': 93}, 'O': {'cov_rad': 0.66, 'mass': 15.9994, 'number': 8}, 'Os': {'cov_rad': 1.44, 'mass': 190.23, 'number': 76}, 'P': {'cov_rad': 1.07, 'mass': 30.973762, 'number': 15}, 'Pa': {'cov_rad': 2.0, 'mass': 231.03588, 'number': 91}, 'Pb': {'cov_rad': 1.46, 'mass': 207.2, 'number': 82}, 'Pd': {'cov_rad': 1.39, 'mass': 106.42, 'number': 46}, 'Pm': {'cov_rad': 1.99, 'mass': 145.0, 'number': 61}, 'Po': {'cov_rad': 1.4, 'mass': 209.0, 'number': 84}, 'Pr': {'cov_rad': 2.03, 'mass': 140.90765, 'number': 59}, 'Pt': {'cov_rad': 1.36, 'mass': 195.084, 'number': 78}, 'Pu': {'cov_rad': 1.87, 'mass': 244.0, 'number': 94}, 'Ra': {'cov_rad': 2.21, 'mass': 226.0, 'number': 88}, 'Rb': {'cov_rad': 2.2, 'mass': 85.4678, 'number': 37}, 'Re': {'cov_rad': 1.51, 'mass': 186.207, 'number': 75}, 'Rf': {'cov_rad': -1.0, 'mass': 267.0, 'number': 104}, 'Rg': {'cov_rad': -1.0, 'mass': 280.0, 'number': 111}, 'Rh': {'cov_rad': 1.42, 'mass': 102.9055, 'number': 45}, 'Rn': {'cov_rad': 1.5, 'mass': 222.0, 'number': 86}, 'Ru': {'cov_rad': 1.46, 'mass': 101.07, 'number': 44}, 'S': {'cov_rad': 1.05, 'mass': 32.065, 'number': 16}, 'Sb': {'cov_rad': 1.39, 'mass': 121.76, 'number': 51}, 'Sc': {'cov_rad': 1.7, 'mass': 44.955912, 'number': 21}, 'Se': {'cov_rad': 1.2, 'mass': 78.96, 'number': 34}, 'Sg': {'cov_rad': -1.0, 'mass': 271.0, 'number': 106}, 'Si': {'cov_rad': 1.11, 'mass': 28.0855, 'number': 14}, 'Sm': {'cov_rad': 1.98, 'mass': 150.36, 'number': 62}, 'Sn': {'cov_rad': 1.39, 'mass': 118.71, 'number': 50}, 'Sr': {'cov_rad': 1.95, 'mass': 87.62, 'number': 38}, 'Ta': {'cov_rad': 1.7, 'mass': 180.94788, 'number': 73}, 'Tb': {'cov_rad': 1.94, 'mass': 158.92535, 'number': 65}, 'Tc': {'cov_rad': 1.47, 'mass': 98.0, 'number': 43}, 'Te': {'cov_rad': 1.38, 'mass': 127.6, 'number': 52}, 'Th': {'cov_rad': 2.06, 'mass': 232.03806, 'number': 90}, 'Ti': {'cov_rad': 1.6, 'mass': 47.867, 'number': 22}, 'Tl': {'cov_rad': 1.45, 'mass': 204.3833, 'number': 81}, 'Tm': {'cov_rad': 1.9, 'mass': 168.93421, 'number': 69}, 'U': {'cov_rad': 1.96, 'mass': 238.02891, 'number': 92}, 'Uub': {'cov_rad': -1.0, 'mass': 285.0, 'number': 112}, 'Uuh': {'cov_rad': -1.0, 'mass': 293.0, 'number': 116}, 'Uuo': {'cov_rad': -1.0, 'mass': 294.0, 'number': 117}, 'Uup': {'cov_rad': -1.0, 'mass': 288.0, 'number': 115}, 'Uuq': {'cov_rad': -1.0, 'mass': 289.0, 'number': 114}, 'Uut': {'cov_rad': -1.0, 'mass': 284.0, 'number': 113}, 'V': {'cov_rad': 1.53, 'mass': 50.9415, 'number': 23}, 'W': {'cov_rad': 1.62, 'mass': 183.84, 'number': 74}, 'Xe': {'cov_rad': 1.4, 'mass': 131.293, 'number': 54}, 'Xx': {'cov_rad': -1.0, 'mass': -1.0, 'number': 0}, 'Y': {'cov_rad': 1.9, 'mass': 88.90585, 'number': 39}, 'Yb': {'cov_rad': 1.87, 'mass': 173.054, 'number': 70}, 'Zn': {'cov_rad': 1.22, 'mass': 65.38, 'number': 30}, 'Zr': {'cov_rad': 1.75, 'mass': 91.224, 'number': 40}}
+pwtools.atomic_data.pt = {'Ac': {'cov_rad': np.float64(2.15), 'mass': np.float64(227.0), 'number': 89}, 'Ag': {'cov_rad': np.float64(1.45), 'mass': np.float64(107.8682), 'number': 47}, 'Al': {'cov_rad': np.float64(1.21), 'mass': np.float64(26.9815386), 'number': 13}, 'Am': {'cov_rad': np.float64(1.8), 'mass': np.float64(243.0), 'number': 95}, 'Ar': {'cov_rad': np.float64(1.06), 'mass': np.float64(39.948), 'number': 18}, 'As': {'cov_rad': np.float64(1.19), 'mass': np.float64(74.9216), 'number': 33}, 'At': {'cov_rad': np.float64(1.5), 'mass': np.float64(210.0), 'number': 85}, 'Au': {'cov_rad': np.float64(1.36), 'mass': np.float64(196.966569), 'number': 79}, 'B': {'cov_rad': np.float64(0.84), 'mass': np.float64(10.811), 'number': 5}, 'Ba': {'cov_rad': np.float64(2.15), 'mass': np.float64(137.327), 'number': 56}, 'Be': {'cov_rad': np.float64(0.96), 'mass': np.float64(9.012182), 'number': 4}, 'Bh': {'cov_rad': np.float64(-1.0), 'mass': np.float64(272.0), 'number': 107}, 'Bi': {'cov_rad': np.float64(1.48), 'mass': np.float64(208.9804), 'number': 83}, 'Bk': {'cov_rad': np.float64(-1.0), 'mass': np.float64(247.0), 'number': 97}, 'Br': {'cov_rad': np.float64(1.2), 'mass': np.float64(79.904), 'number': 35}, 'C': {'cov_rad': np.float64(0.76), 'mass': np.float64(12.0107), 'number': 6}, 'Ca': {'cov_rad': np.float64(1.76), 'mass': np.float64(40.078), 'number': 20}, 'Cd': {'cov_rad': np.float64(1.44), 'mass': np.float64(112.411), 'number': 48}, 'Ce': {'cov_rad': np.float64(2.04), 'mass': np.float64(140.116), 'number': 58}, 'Cf': {'cov_rad': np.float64(-1.0), 'mass': np.float64(251.0), 'number': 98}, 'Cl': {'cov_rad': np.float64(1.02), 'mass': np.float64(35.453), 'number': 17}, 'Cm': {'cov_rad': np.float64(1.69), 'mass': np.float64(247.0), 'number': 96}, 'Co': {'cov_rad': np.float64(1.26), 'mass': np.float64(58.933195), 'number': 27}, 'Cr': {'cov_rad': np.float64(1.39), 'mass': np.float64(51.9961), 'number': 24}, 'Cs': {'cov_rad': np.float64(2.44), 'mass': np.float64(132.9054519), 'number': 55}, 'Cu': {'cov_rad': np.float64(1.32), 'mass': np.float64(63.546), 'number': 29}, 'Db': {'cov_rad': np.float64(-1.0), 'mass': np.float64(268.0), 'number': 105}, 'Ds': {'cov_rad': np.float64(-1.0), 'mass': np.float64(281.0), 'number': 110}, 'Dy': {'cov_rad': np.float64(1.92), 'mass': np.float64(162.5), 'number': 66}, 'Er': {'cov_rad': np.float64(1.89), 'mass': np.float64(167.259), 'number': 68}, 'Es': {'cov_rad': np.float64(-1.0), 'mass': np.float64(252.0), 'number': 99}, 'Eu': {'cov_rad': np.float64(1.98), 'mass': np.float64(151.964), 'number': 63}, 'F': {'cov_rad': np.float64(0.57), 'mass': np.float64(18.9984032), 'number': 9}, 'Fe': {'cov_rad': np.float64(1.32), 'mass': np.float64(55.845), 'number': 26}, 'Fm': {'cov_rad': np.float64(-1.0), 'mass': np.float64(257.0), 'number': 100}, 'Fr': {'cov_rad': np.float64(2.6), 'mass': np.float64(223.0), 'number': 87}, 'Ga': {'cov_rad': np.float64(1.22), 'mass': np.float64(69.723), 'number': 31}, 'Gd': {'cov_rad': np.float64(1.96), 'mass': np.float64(157.25), 'number': 64}, 'Ge': {'cov_rad': np.float64(1.2), 'mass': np.float64(72.64), 'number': 32}, 'H': {'cov_rad': np.float64(0.31), 'mass': np.float64(1.00794), 'number': 1}, 'He': {'cov_rad': np.float64(0.28), 'mass': np.float64(4.002602), 'number': 2}, 'Hf': {'cov_rad': np.float64(1.75), 'mass': np.float64(178.49), 'number': 72}, 'Hg': {'cov_rad': np.float64(1.32), 'mass': np.float64(200.59), 'number': 80}, 'Ho': {'cov_rad': np.float64(1.92), 'mass': np.float64(164.93032), 'number': 67}, 'Hs': {'cov_rad': np.float64(-1.0), 'mass': np.float64(270.0), 'number': 108}, 'I': {'cov_rad': np.float64(1.39), 'mass': np.float64(126.90447), 'number': 53}, 'In': {'cov_rad': np.float64(1.42), 'mass': np.float64(114.818), 'number': 49}, 'Ir': {'cov_rad': np.float64(1.41), 'mass': np.float64(192.217), 'number': 77}, 'K': {'cov_rad': np.float64(2.03), 'mass': np.float64(39.0983), 'number': 19}, 'Kr': {'cov_rad': np.float64(1.16), 'mass': np.float64(83.798), 'number': 36}, 'La': {'cov_rad': np.float64(2.07), 'mass': np.float64(138.90547), 'number': 57}, 'Li': {'cov_rad': np.float64(1.28), 'mass': np.float64(6.941), 'number': 3}, 'Lr': {'cov_rad': np.float64(-1.0), 'mass': np.float64(262.0), 'number': 103}, 'Lu': {'cov_rad': np.float64(1.87), 'mass': np.float64(174.9668), 'number': 71}, 'Md': {'cov_rad': np.float64(-1.0), 'mass': np.float64(258.0), 'number': 101}, 'Mg': {'cov_rad': np.float64(1.41), 'mass': np.float64(24.305), 'number': 12}, 'Mn': {'cov_rad': np.float64(1.39), 'mass': np.float64(54.938045), 'number': 25}, 'Mo': {'cov_rad': np.float64(1.54), 'mass': np.float64(95.96), 'number': 42}, 'Mt': {'cov_rad': np.float64(-1.0), 'mass': np.float64(276.0), 'number': 109}, 'N': {'cov_rad': np.float64(0.71), 'mass': np.float64(14.0067), 'number': 7}, 'Na': {'cov_rad': np.float64(1.66), 'mass': np.float64(22.98976928), 'number': 11}, 'Nb': {'cov_rad': np.float64(1.64), 'mass': np.float64(92.90638), 'number': 41}, 'Nd': {'cov_rad': np.float64(2.01), 'mass': np.float64(144.242), 'number': 60}, 'Ne': {'cov_rad': np.float64(0.58), 'mass': np.float64(20.1797), 'number': 10}, 'Ni': {'cov_rad': np.float64(1.24), 'mass': np.float64(58.6934), 'number': 28}, 'No': {'cov_rad': np.float64(-1.0), 'mass': np.float64(259.0), 'number': 102}, 'Np': {'cov_rad': np.float64(1.9), 'mass': np.float64(237.0), 'number': 93}, 'O': {'cov_rad': np.float64(0.66), 'mass': np.float64(15.9994), 'number': 8}, 'Os': {'cov_rad': np.float64(1.44), 'mass': np.float64(190.23), 'number': 76}, 'P': {'cov_rad': np.float64(1.07), 'mass': np.float64(30.973762), 'number': 15}, 'Pa': {'cov_rad': np.float64(2.0), 'mass': np.float64(231.03588), 'number': 91}, 'Pb': {'cov_rad': np.float64(1.46), 'mass': np.float64(207.2), 'number': 82}, 'Pd': {'cov_rad': np.float64(1.39), 'mass': np.float64(106.42), 'number': 46}, 'Pm': {'cov_rad': np.float64(1.99), 'mass': np.float64(145.0), 'number': 61}, 'Po': {'cov_rad': np.float64(1.4), 'mass': np.float64(209.0), 'number': 84}, 'Pr': {'cov_rad': np.float64(2.03), 'mass': np.float64(140.90765), 'number': 59}, 'Pt': {'cov_rad': np.float64(1.36), 'mass': np.float64(195.084), 'number': 78}, 'Pu': {'cov_rad': np.float64(1.87), 'mass': np.float64(244.0), 'number': 94}, 'Ra': {'cov_rad': np.float64(2.21), 'mass': np.float64(226.0), 'number': 88}, 'Rb': {'cov_rad': np.float64(2.2), 'mass': np.float64(85.4678), 'number': 37}, 'Re': {'cov_rad': np.float64(1.51), 'mass': np.float64(186.207), 'number': 75}, 'Rf': {'cov_rad': np.float64(-1.0), 'mass': np.float64(267.0), 'number': 104}, 'Rg': {'cov_rad': np.float64(-1.0), 'mass': np.float64(280.0), 'number': 111}, 'Rh': {'cov_rad': np.float64(1.42), 'mass': np.float64(102.9055), 'number': 45}, 'Rn': {'cov_rad': np.float64(1.5), 'mass': np.float64(222.0), 'number': 86}, 'Ru': {'cov_rad': np.float64(1.46), 'mass': np.float64(101.07), 'number': 44}, 'S': {'cov_rad': np.float64(1.05), 'mass': np.float64(32.065), 'number': 16}, 'Sb': {'cov_rad': np.float64(1.39), 'mass': np.float64(121.76), 'number': 51}, 'Sc': {'cov_rad': np.float64(1.7), 'mass': np.float64(44.955912), 'number': 21}, 'Se': {'cov_rad': np.float64(1.2), 'mass': np.float64(78.96), 'number': 34}, 'Sg': {'cov_rad': np.float64(-1.0), 'mass': np.float64(271.0), 'number': 106}, 'Si': {'cov_rad': np.float64(1.11), 'mass': np.float64(28.0855), 'number': 14}, 'Sm': {'cov_rad': np.float64(1.98), 'mass': np.float64(150.36), 'number': 62}, 'Sn': {'cov_rad': np.float64(1.39), 'mass': np.float64(118.71), 'number': 50}, 'Sr': {'cov_rad': np.float64(1.95), 'mass': np.float64(87.62), 'number': 38}, 'Ta': {'cov_rad': np.float64(1.7), 'mass': np.float64(180.94788), 'number': 73}, 'Tb': {'cov_rad': np.float64(1.94), 'mass': np.float64(158.92535), 'number': 65}, 'Tc': {'cov_rad': np.float64(1.47), 'mass': np.float64(98.0), 'number': 43}, 'Te': {'cov_rad': np.float64(1.38), 'mass': np.float64(127.6), 'number': 52}, 'Th': {'cov_rad': np.float64(2.06), 'mass': np.float64(232.03806), 'number': 90}, 'Ti': {'cov_rad': np.float64(1.6), 'mass': np.float64(47.867), 'number': 22}, 'Tl': {'cov_rad': np.float64(1.45), 'mass': np.float64(204.3833), 'number': 81}, 'Tm': {'cov_rad': np.float64(1.9), 'mass': np.float64(168.93421), 'number': 69}, 'U': {'cov_rad': np.float64(1.96), 'mass': np.float64(238.02891), 'number': 92}, 'Uub': {'cov_rad': np.float64(-1.0), 'mass': np.float64(285.0), 'number': 112}, 'Uuh': {'cov_rad': np.float64(-1.0), 'mass': np.float64(293.0), 'number': 116}, 'Uuo': {'cov_rad': np.float64(-1.0), 'mass': np.float64(294.0), 'number': 117}, 'Uup': {'cov_rad': np.float64(-1.0), 'mass': np.float64(288.0), 'number': 115}, 'Uuq': {'cov_rad': np.float64(-1.0), 'mass': np.float64(289.0), 'number': 114}, 'Uut': {'cov_rad': np.float64(-1.0), 'mass': np.float64(284.0), 'number': 113}, 'V': {'cov_rad': np.float64(1.53), 'mass': np.float64(50.9415), 'number': 23}, 'W': {'cov_rad': np.float64(1.62), 'mass': np.float64(183.84), 'number': 74}, 'Xe': {'cov_rad': np.float64(1.4), 'mass': np.float64(131.293), 'number': 54}, 'Xx': {'cov_rad': np.float64(-1.0), 'mass': np.float64(-1.0), 'number': 0}, 'Y': {'cov_rad': np.float64(1.9), 'mass': np.float64(88.90585), 'number': 39}, 'Yb': {'cov_rad': np.float64(1.87), 'mass': np.float64(173.054), 'number': 70}, 'Zn': {'cov_rad': np.float64(1.22), 'mass': np.float64(65.38), 'number': 30}, 'Zr': {'cov_rad': np.float64(1.75), 'mass': np.float64(91.224), 'number': 40}}

dict() -> new empty dictionary dict(mapping) -> new dictionary initialized from a mapping object’s

@@ -123,11 +124,11 @@

pwtools.atomic_data.pt
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.atomic_data.symbols — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -73,7 +74,7 @@

Related Topics

- +
@@ -111,11 +112,11 @@

pwtools.atomic_data.symbols
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.base.FlexibleGetters.assert_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -112,11 +113,11 @@

pwtools.base.FlexibleGetters.assert_attr
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.base.FlexibleGetters.assert_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -110,11 +111,11 @@

pwtools.base.FlexibleGetters.assert_attr_lst
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.base.FlexibleGetters.assert_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -111,11 +112,11 @@

pwtools.base.FlexibleGetters.assert_set_attr
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.base.FlexibleGetters.assert_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -110,11 +111,11 @@

pwtools.base.FlexibleGetters.assert_set_attr_lst
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.base.FlexibleGetters.check_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -129,11 +130,11 @@

pwtools.base.FlexibleGetters.check_set_attr
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.base.FlexibleGetters.check_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -110,11 +111,11 @@

pwtools.base.FlexibleGetters.check_set_attr_lst
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.base.FlexibleGetters.dump — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -112,11 +113,11 @@

pwtools.base.FlexibleGetters.dump
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.base.FlexibleGetters.get_return_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -111,11 +112,11 @@

pwtools.base.FlexibleGetters.get_return_attr
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.base.FlexibleGetters — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -73,7 +74,7 @@

Related Topics

- +
@@ -224,11 +225,11 @@

pwtools.base.FlexibleGetters
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.base.FlexibleGetters.init_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -111,11 +112,11 @@

pwtools.base.FlexibleGetters.init_attr_lst
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.base.FlexibleGetters.is_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -123,11 +124,11 @@

pwtools.base.FlexibleGetters.is_set_attr
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.base.FlexibleGetters.is_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -110,11 +111,11 @@

pwtools.base.FlexibleGetters.is_set_attr_lst
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.base.FlexibleGetters.load — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -125,11 +126,11 @@

pwtools.base.FlexibleGetters.load
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.base.FlexibleGetters.raw_return — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -114,11 +115,11 @@

pwtools.base.FlexibleGetters.raw_return
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.base.FlexibleGetters.raw_slice_get — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -117,11 +118,11 @@

pwtools.base.FlexibleGetters.raw_slice_get
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.base.FlexibleGetters.set_all — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -111,11 +112,11 @@

pwtools.base.FlexibleGetters.set_all
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.base.FlexibleGetters.set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -111,11 +112,11 @@

pwtools.base.FlexibleGetters.set_attr_lst
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.base.FlexibleGetters.try_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -106,7 +107,7 @@

pwtools.base.FlexibleGetters.try_set_attr
Parameters:
-

attr (string) –

+

attr (string)

@@ -121,11 +122,11 @@

pwtools.base.FlexibleGetters.try_set_attr
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.base.FlexibleGetters.try_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -110,11 +111,11 @@

pwtools.base.FlexibleGetters.try_set_attr_lst
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.batch.Calculation.get_sql_record — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -112,11 +113,11 @@

pwtools.batch.Calculation.get_sql_record
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.batch.Calculation — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -73,7 +74,7 @@

Related Topics

- +
@@ -146,11 +147,11 @@

pwtools.batch.Calculation
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.batch.Calculation.write_input — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -112,11 +113,11 @@

pwtools.batch.Calculation.write_input
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.batch.Case — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -73,7 +74,7 @@

Related Topics

- +
@@ -146,11 +147,11 @@

pwtools.batch.Case
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.batch.FileTemplate — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -73,7 +74,7 @@

Related Topics

- +
@@ -179,7 +180,7 @@

pwtools.batch.FileTemplate @@ -221,11 +222,11 @@

pwtools.batch.FileTemplate
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.batch.FileTemplate.write — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -129,11 +130,11 @@

pwtools.batch.FileTemplate.write
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.batch.FileTemplate.writesql — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -110,11 +111,11 @@

pwtools.batch.FileTemplate.writesql
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.batch.Machine.get_jobfile_basename — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -110,11 +111,11 @@

pwtools.batch.Machine.get_jobfile_basename
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.batch.Machine.get_sql_record — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -75,7 +76,7 @@

Related Topics

- +
@@ -112,11 +113,11 @@

pwtools.batch.Machine.get_sql_record
- ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.batch.Machine — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
@@ -28,7 +29,7 @@

pwtools

@@ -73,7 +74,7 @@

Related Topics

- +
@@ -112,7 +113,7 @@

pwtools.batch.Machine

subcmd (str) – shell command to submit jobfiles (e.g. ‘bsub <’, ‘qsub’)

  • scratch (str) – scratch dir (like ‘/scratch’)

  • home (str) – $HOME

    • -

  • template (FileTemplate) –

    • +

  • template (FileTemplate)

  • filename (str) – full jobfile name for FileTemplate (e.g. ‘calc.templ/job.local’), use either this or template

    • @@ -143,11 +144,11 @@

    pwtools.batch.Machine
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.batch.ParameterStudy — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -162,7 +163,7 @@

    pwtools.batch.ParameterStudyParameters:
    - + @@ -151,11 +152,11 @@

    pwtools.batch.ParameterStudy.write_input
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.batch.conv_table — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -106,7 +107,7 @@

    pwtools.batch.conv_table
    Parameters:
    - + @@ -117,11 +118,11 @@

    pwtools.batch.default_repl_keys
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators.CalculatorBase.fill_infile_templ — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -112,11 +113,11 @@

    pwtools.calculators.CalculatorBase.fill_infile_templ
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators.CalculatorBase — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -127,11 +128,11 @@

    pwtools.calculators.CalculatorBase
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators.CalculatorBase.init_params_from_input — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -113,11 +114,11 @@

    pwtools.calculators.CalculatorBase.init_params_from_input
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators.FileIOCalculator — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -119,11 +120,11 @@

    pwtools.calculators.FileIOCalculator
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators.Lammps.default_parameters — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.calculators.Lammps.default_parameters
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators.Lammps.fill_infile_templ — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -112,11 +113,11 @@

    pwtools.calculators.Lammps.fill_infile_templ
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators.Lammps — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -118,7 +119,7 @@

    pwtools.calculators.Lammps__init__(**kwds)[source]
    Parameters:
    -

    parameters (All) –

    +

    parameters (All)

    @@ -166,11 +167,11 @@

    pwtools.calculators.Lammps
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators.Lammps.implemented_properties — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.calculators.Lammps.implemented_properties
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators.Lammps.infile_templ — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.calculators.Lammps.infile_templ
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators.Lammps.init_params_from_input — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -113,11 +114,11 @@

    pwtools.calculators.Lammps.init_params_from_input
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators.Lammps.read_results — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.calculators.Lammps.read_results
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators.Lammps.write_input — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.calculators.Lammps.write_input
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators.Pwscf.default_parameters — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.calculators.Pwscf.default_parameters
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators.Pwscf.fill_infile_templ — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -112,11 +113,11 @@

    pwtools.calculators.Pwscf.fill_infile_templ
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators.Pwscf — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -138,7 +139,7 @@

    pwtools.calculators.Pwscf
    Parameters:
    - + @@ -110,11 +111,11 @@

    pwtools.calculators.Pwscf.implemented_properties
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators.Pwscf.infile_templ — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.calculators.Pwscf.infile_templ
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators.Pwscf.init_params_from_input — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -113,11 +114,11 @@

    pwtools.calculators.Pwscf.init_params_from_input
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators.Pwscf.read_results — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.calculators.Pwscf.read_results
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators.Pwscf.write_input — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.calculators.Pwscf.write_input
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators._ase_missing — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.calculators._ase_missing
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators.find_exe — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.calculators.find_exe
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators.kpts2mp — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.calculators.kpts2mp
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.calculators.stress_pwtools2ase — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -119,11 +120,11 @@

    pwtools.calculators.stress_pwtools2ase
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.comb._ensure_list — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.comb._ensure_list
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.comb.nested_loops — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -148,11 +149,11 @@

    pwtools.comb.nested_loops
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.comb.unique2d — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -100,7 +101,7 @@

    pwtools.comb.unique2d
    Parameters:
      -

    • arr (2d-like) –

      • +

    • arr (2d-like)

    • what (str) – {‘row’, ‘col’}

    @@ -127,11 +128,11 @@

    pwtools.comb.unique2d
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.EPS — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -95,9 +96,9 @@

    Quick search

    pwtools.common.EPS

    -pwtools.common.EPS = 2.220446049250313e-16
    -

    Double-precision floating-point number type, compatible with Python float -and C double.

    +pwtools.common.EPS = np.float64(2.220446049250313e-16) +

    Double-precision floating-point number type, compatible with Python +float and C double.

    Character code:

    'd'

    @@ -105,11 +106,8 @@

    pwtools.common.EPSCanonical name:

    numpy.double

    -
    Alias:
    -

    numpy.float_

    -
    -
    Alias on this platform (Linux x86_64):
    -

    numpy.float64: 64-bit precision floating-point number type: sign bit, 11 bits exponent, 52 bits mantissa.

    +
    Alias on this platform (Linux x86_64):
    +

    numpy.float64: 64-bit precision floating-point number type: sign bit, 11 bits exponent, 52 bits mantissa.

    @@ -124,11 +122,11 @@

    pwtools.common.EPS
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.add_to_config — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -100,8 +101,8 @@

    pwtools.common.add_to_config
    Parameters:
      -

    • config (configparser.ConfigParser object) –

      • -

    • info (dict of dicts, see io.writearr()) –

      • +

    • config (configparser.ConfigParser object)

      • +

    • info (dict of dicts, see io.writearr())

    Return type:
    @@ -120,11 +121,11 @@

    pwtools.common.add_to_config
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.asseq — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.common.asseq
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.assert_cond — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -105,7 +106,7 @@

    pwtools.common.assert_cond

    • cond (bool) – True : None is returned False : exception is raised

      • -

    • string (str) –

      • +

    • string (str)

    @@ -124,11 +125,11 @@

    pwtools.common.assert_cond
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.backtick — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -114,11 +115,11 @@

    pwtools.common.backtick
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.backup — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -106,7 +107,7 @@

    pwtools.common.backupParameters:

    • src (str) – name of file/dir to be copied

      • -

    • prefix (str, optional) –

      • +

    • prefix (str, optional)

    @@ -122,11 +123,11 @@

    pwtools.common.backup
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.cpickle_load — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.common.cpickle_load
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.dict2class — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -119,11 +120,11 @@

    pwtools.common.dict2class
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.dict2str — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.common.dict2str
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.ffloat — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -104,7 +105,7 @@

    pwtools.common.ffloat
    Parameters:
    -

    st (string) –

    +

    st (string)

    Return type:

    float

    @@ -122,11 +123,11 @@

    pwtools.common.ffloat
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.file_read — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.common.file_read
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.file_readlines — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.common.file_readlines
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.file_template_replace — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -104,7 +105,7 @@

    pwtools.common.file_template_replace
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.file_write — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.common.file_write
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.fix_eps — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -95,13 +96,13 @@

    Quick search

    pwtools.common.fix_eps

    -pwtools.common.fix_eps(arr, eps=2.220446049250313e-16, copy=True)[source]
    +pwtools.common.fix_eps(arr, eps=np.float64(2.220446049250313e-16), copy=True)[source]

    Set values of arr to zero where abs(arr) <= eps.

    Parameters:
      -

    • arr (numpy nd array) –

      • -

    • eps (float eps) –

      • +

    • arr (numpy nd array)

      • +

    • eps (float eps)

    • copy (bool) – return copy of arr

    @@ -121,11 +122,11 @@

    pwtools.common.fix_eps
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.flatten — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.common.flatten
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.fpj — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.common.fpj
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.frepr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -103,8 +104,8 @@

    pwtools.common.frepr
    Parameters:
      -

    • var (almost anything (str, None, int, float)) –

      • -

    • ffmt (format specifier for float values) –

      • +

    • var (almost anything (str, None, int, float))

      • +

    • ffmt (format specifier for float values)

    @@ -132,11 +133,11 @@

    pwtools.common.frepr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.fullpath — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.common.fullpath
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.fullpathjoin — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.common.fullpathjoin
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.get_filename — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.common.get_filename
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.iflatten — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.common.iflatten
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.is_seq — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -102,7 +103,7 @@

    pwtools.common.is_seq
    Parameters:
    -

    seq ((nested) sequence of arbitrary objects) –

    +

    seq ((nested) sequence of arbitrary objects)

    @@ -117,11 +118,11 @@

    pwtools.common.is_seq
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.makedirs — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -115,11 +116,11 @@

    pwtools.common.makedirs
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.permit_sigpipe — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -133,11 +134,11 @@

    pwtools.common.permit_sigpipe
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.pop_from_list — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,8 +102,8 @@

    pwtools.common.pop_from_list
    Parameters:
      -

    • lst (list) –

      • -

    • items (sequence) –

      • +

    • lst (list)

      • +

    • items (sequence)

    Returns:
    @@ -124,11 +125,11 @@

    pwtools.common.pop_from_list
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.print_dct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.common.print_dct
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.seq2str — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.common.seq2str
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.str2seq — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.common.str2seq
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.str2tup — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.common.str2tup
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.str_arr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -95,7 +96,7 @@

    Quick search

    pwtools.common.str_arr

    -pwtools.common.str_arr(arr, fmt='%.16e', delim='    ', zero_eps=None, eps=2.220446049250313e-16)[source]
    +pwtools.common.str_arr(arr, fmt='%.16e', delim='    ', zero_eps=None, eps=np.float64(2.220446049250313e-16))[source]

    Convert array arr to nice string representation for printing.

    Parameters:
    @@ -137,11 +138,11 @@

    pwtools.common.str_arr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.system — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,7 +102,7 @@

    pwtools.common.system
    Parameters:
      -

    • call (str (example: 'ls -l')) –

      • +

    • call (str (example: 'ls -l'))

    • wait (bool) – Kept for backward compat. Not used. Only True supported.

    @@ -118,11 +119,11 @@

    pwtools.common.system
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.template_replace — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -102,12 +103,12 @@

    pwtools.common.template_replace
    Parameters:
    - + @@ -120,11 +121,11 @@

    pwtools.common.tobool
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.toslice — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,7 +102,7 @@

    pwtools.common.toslice
    Parameters:
    -

    val (string) –

    +

    val (string)

    Examples

    @@ -132,11 +133,11 @@

    pwtools.common.toslice
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.common.tup2str — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.common.tup2str
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.config.name — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -117,11 +118,11 @@

    pwtools.config.name
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.config.use_jax — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -112,11 +113,11 @@

    pwtools.config.use_jax
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.constants.Ang — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.constants.Ang
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.constants.Angstrom — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.constants.Angstrom
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.constants.Bohr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.constants.Bohr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.constants.Bohr_to_Ang — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.constants.Bohr_to_Ang
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.constants.Eh — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.constants.Eh
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.constants.Eryd — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.constants.Eryd
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.constants.GPa — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.constants.Hartree — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.crys.FakeASEAtoms.compressParameters:

    • forget (list) – Names of attributes to delete. They will be set to None.

      • -

    • dtype (numpy dtype) –

      • +

    • dtype (numpy dtype)

    @@ -121,11 +122,11 @@

    pwtools.crys.FakeASEAtoms.compress
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.copy — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.crys.FakeASEAtoms.copy
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.dump — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.crys.FakeASEAtoms.dump
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_ase_atoms — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    Related Topics

    - +
    @@ -138,11 +139,11 @@

    pwtools.crys.FakeASEAtoms.get_ase_atoms
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_atomic_numbers — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    Related Topics

    - +
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    pwtools.crys.FakeASEAtoms.get_atomic_numbers
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_cell — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.crys.FakeASEAtoms.get_cell
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_coords — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.crys.FakeASEAtoms.get_coords
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_coords_frac — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.crys.FakeASEAtoms.get_coords_frac
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_cryst_const — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.crys.FakeASEAtoms.get_cryst_const
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_ekin — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.crys.FakeASEAtoms.get_ekin
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_etot — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.crys.FakeASEAtoms.get_etot
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_fake_ase_atoms — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.crys.FakeASEAtoms.get_fake_ase_atoms
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_forces — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.crys.FakeASEAtoms.get_forces
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_magnetic_moments — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.crys.FakeASEAtoms.get_magnetic_moments
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_mass — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -112,11 +113,11 @@

    pwtools.crys.FakeASEAtoms.get_mass
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_mass_unique — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    Related Topics

    - +
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    pwtools.crys.FakeASEAtoms.get_mass_unique
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_natoms — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    Related Topics

    - +
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    pwtools.crys.FakeASEAtoms.get_natoms
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_nspecies — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    Related Topics

    - +
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    pwtools.crys.FakeASEAtoms.get_nspecies
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_nstep — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.crys.FakeASEAtoms.get_nstep
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_ntypat — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    Related Topics

    - +
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    pwtools.crys.FakeASEAtoms.get_ntypat
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_order — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.crys.FakeASEAtoms.get_order
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_pressure — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.crys.FakeASEAtoms.get_pressure
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_return_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.crys.FakeASEAtoms.get_return_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_spglib — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.crys.FakeASEAtoms.get_spglib
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_stress — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.crys.FakeASEAtoms.get_stress
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_symbols — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.crys.FakeASEAtoms.get_symbols
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_symbols_unique — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -113,11 +114,11 @@

    pwtools.crys.FakeASEAtoms.get_symbols_unique
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_temperature — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.crys.FakeASEAtoms.get_temperature
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_time — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.crys.FakeASEAtoms.get_time
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_timestep — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.crys.FakeASEAtoms.get_timestep
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_traj — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -112,11 +113,11 @@

    pwtools.crys.FakeASEAtoms.get_traj
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_typat — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.crys.FakeASEAtoms.get_typat
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_velocity — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.FakeASEAtoms.get_velocity
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_volume — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.FakeASEAtoms.get_volume
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_znucl — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.FakeASEAtoms.get_znucl
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.get_znucl_unique — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.FakeASEAtoms.get_znucl_unique
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

    @@ -73,7 +74,7 @@

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    - +
    @@ -120,7 +121,7 @@

    pwtools.crys.FakeASEAtomsUnitsHandler

  • set_all_auto (optional, bool) – Call set_all() in __init__().

    • -

  • Trajectory (Only) –

    • +

  • Trajectory (Only)

  • ekin ((nstep,)) – [eV]

  • forces – [eV/Ang]

  • pressure ((nstep,)) – [GPa]

    • @@ -336,11 +337,11 @@

    pwtools.crys.FakeASEAtoms
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.init_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.crys.FakeASEAtoms.init_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.is_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.crys.FakeASEAtoms.is_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.is_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.crys.FakeASEAtoms.is_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.is_struct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.crys.FakeASEAtoms.is_struct
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.is_traj — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.FakeASEAtoms.is_traj
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.load — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.crys.FakeASEAtoms.load
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.raw_return — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.crys.FakeASEAtoms.raw_return
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.raw_slice_get — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    @@ -117,11 +118,11 @@

    pwtools.crys.FakeASEAtoms.raw_slice_get
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.set_all — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.crys.FakeASEAtoms.set_all
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.crys.FakeASEAtoms.set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.timeaxis — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
    @@ -110,11 +111,11 @@

    pwtools.crys.FakeASEAtoms.timeaxis
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.try_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

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    - +
    @@ -106,7 +107,7 @@

    pwtools.crys.FakeASEAtoms.try_set_attr
    Parameters:
    -

    attr (string) –

    +

    attr (string)

    @@ -121,11 +122,11 @@

    pwtools.crys.FakeASEAtoms.try_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.try_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.crys.FakeASEAtoms.try_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.FakeASEAtoms.update_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

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    - +
    @@ -102,7 +103,7 @@

    pwtools.crys.FakeASEAtoms.update_units
    Parameters:
    -

    units (dict, {'length': 5, 'energy': 30, ...}) –

    +

    units (dict, {'length': 5, 'energy': 30, ...})

    @@ -117,11 +118,11 @@

    pwtools.crys.FakeASEAtoms.update_units
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.apply_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.crys.Structure.apply_units
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.assert_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.crys.Structure.assert_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.assert_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.crys.Structure.assert_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.assert_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.crys.Structure.assert_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.assert_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    Related Topics

    - +
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    pwtools.crys.Structure.assert_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.check_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -129,11 +130,11 @@

    pwtools.crys.Structure.check_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.check_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    Related Topics

    - +
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    pwtools.crys.Structure.check_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.compress — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
    @@ -105,7 +106,7 @@

    pwtools.crys.Structure.compressParameters:

    • forget (list) – Names of attributes to delete. They will be set to None.

      • -

    • dtype (numpy dtype) –

      • +

    • dtype (numpy dtype)

    @@ -121,11 +122,11 @@

    pwtools.crys.Structure.compress
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.copy — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Structure.copy
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.dump — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    Related Topics

    - +
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    pwtools.crys.Structure.dump
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_ase_atoms — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Structure.get_ase_atoms
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_cell — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

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    - +
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    pwtools.crys.Structure.get_cell
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_coords — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Structure.get_coords
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_coords_frac — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Structure.get_coords_frac
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_cryst_const — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Structure.get_cryst_const
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_ekin — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.crys.Structure.get_ekin
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_etot — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.crys.Structure.get_etot
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_fake_ase_atoms — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    Related Topics

    - +
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    pwtools.crys.Structure.get_fake_ase_atoms
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_forces — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

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    - +
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    pwtools.crys.Structure.get_forces
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_mass — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Structure.get_mass
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_mass_unique — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Structure.get_mass_unique
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_natoms — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

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    - +
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    pwtools.crys.Structure.get_natoms
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_nspecies — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.crys.Structure.get_nspecies
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_nstep — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.crys.Structure.get_nstep
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_ntypat — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    Related Topics

    - +
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    pwtools.crys.Structure.get_ntypat
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_order — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

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    - +
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    pwtools.crys.Structure.get_order
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_pressure — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Structure.get_pressure
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_return_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    Related Topics

    - +
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    pwtools.crys.Structure.get_return_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_spglib — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Structure.get_spglib
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_stress — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

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    - +
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    pwtools.crys.Structure.get_stress
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_symbols — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

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    - +
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    pwtools.crys.Structure.get_symbols
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_symbols_unique — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Structure.get_symbols_unique
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_temperature — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

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    - +
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    pwtools.crys.Structure.get_temperature
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_time — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.crys.Structure.get_time
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_timestep — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Structure.get_timestep
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_traj — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.crys.Structure.get_traj
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_typat — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

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    - +
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    pwtools.crys.Structure.get_typat
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_velocity — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

    @@ -75,7 +76,7 @@

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    - +
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    pwtools.crys.Structure.get_velocity
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_volume — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
    @@ -110,11 +111,11 @@

    pwtools.crys.Structure.get_volume
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_znucl — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Structure.get_znucl
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.get_znucl_unique — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.crys.Structure.get_znucl_unique
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

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    - +
    @@ -219,7 +220,7 @@

    pwtools.crys.Structure

    etot (float, optional) – total energy [eV]

  • units (optional, dict,) – see UnitsHandler

  • set_all_auto (optional, bool) – Call set_all() in __init__().

    • -

  • Trajectory (Only) –

    • +

  • Trajectory (Only)

  • ekin ((nstep,)) – [eV]

  • forces – [eV/Ang]

  • pressure ((nstep,)) – [GPa]

    • @@ -429,11 +430,11 @@

    pwtools.crys.Structure
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.init_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    pwtools.crys.Structure.init_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.is_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.crys.Structure.is_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.is_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Structure.is_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.is_struct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Structure.is_struct
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.is_traj — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Structure.is_traj
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.load — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Structure.load
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.raw_return — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Structure.raw_return
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.raw_slice_get — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Structure.raw_slice_get
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.set_all — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Structure.set_all
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Structure.set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.timeaxis — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.crys.Structure.timeaxis
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.try_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Structure.try_set_attr
    Parameters:
    -

    attr (string) –

    +

    attr (string)

    @@ -121,11 +122,11 @@

    pwtools.crys.Structure.try_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.try_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Structure.try_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Structure.update_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Structure.update_units
    Parameters:
    -

    units (dict, {'length': 5, 'energy': 30, ...}) –

    +

    units (dict, {'length': 5, 'energy': 30, ...})

    @@ -117,11 +118,11 @@

    pwtools.crys.Structure.update_units
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.__getitem__ — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Trajectory.__getitem__
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.apply_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Trajectory.apply_units
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.assert_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    Related Topics

    - +
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    pwtools.crys.Trajectory.assert_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.assert_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Trajectory.assert_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.assert_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    Related Topics

    - +
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    pwtools.crys.Trajectory.assert_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.assert_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Trajectory.assert_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.check_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Trajectory.check_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.check_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Trajectory.check_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.compress — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Trajectory.compressParameters:

    • forget (list) – Names of attributes to delete. They will be set to None.

      • -

    • dtype (numpy dtype) –

      • +

    • dtype (numpy dtype)

    @@ -121,11 +122,11 @@

    pwtools.crys.Trajectory.compress
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.copy — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

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    - +
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    pwtools.crys.Trajectory.copy
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.dump — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

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    - +
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    pwtools.crys.Trajectory.dump
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_ase_atoms — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Trajectory.get_ase_atoms
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_cell — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Trajectory.get_cell
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_coords — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Trajectory.get_coords
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_coords_frac — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Trajectory.get_coords_frac
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_cryst_const — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Trajectory.get_cryst_const
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_ekin — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Trajectory.get_ekin
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_etot — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Trajectory.get_etot
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_fake_ase_atoms — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Trajectory.get_fake_ase_atoms
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_forces — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

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    - +
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    pwtools.crys.Trajectory.get_forces
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_mass — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Trajectory.get_mass
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_mass_unique — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Trajectory.get_mass_unique
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_natoms — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Trajectory.get_natoms
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_nspecies — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Trajectory.get_nspecies
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_nstep — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Trajectory.get_nstep
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_ntypat — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Trajectory.get_ntypat
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_order — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
    @@ -115,11 +116,11 @@

    pwtools.crys.Trajectory.get_order
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_pressure — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Trajectory.get_pressure
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_return_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Trajectory.get_return_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_spglib — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Trajectory.get_spglib
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_stress — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    Related Topics

    - +
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    pwtools.crys.Trajectory.get_stress
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_symbols — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Trajectory.get_symbols
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_symbols_unique — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Trajectory.get_symbols_unique
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_temperature — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

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    - +
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    pwtools.crys.Trajectory.get_temperature
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_time — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.crys.Trajectory.get_time
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_timestep — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.Trajectory.get_timestep
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_traj — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.crys.Trajectory.get_traj
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_typat — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Trajectory.get_typat
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_velocity — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Trajectory.get_velocity
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_volume — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Trajectory.get_volume
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_znucl — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Trajectory.get_znucl
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.get_znucl_unique — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Trajectory.get_znucl_unique
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    Related Topics

    - +
    @@ -191,7 +192,7 @@

    pwtools.crys.Trajectory

    etot (float, optional) – total energy [eV]

  • units (optional, dict,) – see UnitsHandler

  • set_all_auto (optional, bool) – Call set_all() in __init__().

    • -

  • Trajectory (Only) –

    • +

  • Trajectory (Only)

  • ekin ((nstep,)) – [eV]

  • forces – [eV/Ang]

  • pressure ((nstep,)) – [GPa]

    • @@ -404,11 +405,11 @@

    pwtools.crys.Trajectory
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.init_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Trajectory.init_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.is_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Trajectory.is_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.is_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Trajectory.is_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.is_struct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Trajectory.is_struct
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.is_traj — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Trajectory.is_traj
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.load — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Trajectory.load
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.raw_return — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Trajectory.raw_return
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.raw_slice_get — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.crys.Trajectory.raw_slice_get
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.set_all — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.crys.Trajectory.set_all
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.crys.Trajectory.set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.timeaxis — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.crys.Trajectory.timeaxis
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.try_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Trajectory.try_set_attr
    Parameters:
    -

    attr (string) –

    +

    attr (string)

    @@ -121,11 +122,11 @@

    pwtools.crys.Trajectory.try_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.try_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Trajectory.try_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.Trajectory.update_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.Trajectory.update_units
    Parameters:
    -

    units (dict, {'length': 5, 'energy': 30, ...}) –

    +

    units (dict, {'length': 5, 'energy': 30, ...})

    @@ -117,11 +118,11 @@

    pwtools.crys.Trajectory.update_units
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.UnitsHandler.apply_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.UnitsHandler.apply_units
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.UnitsHandler.assert_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.UnitsHandler.assert_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.UnitsHandler.assert_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.UnitsHandler.assert_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.UnitsHandler.assert_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.UnitsHandler.assert_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.UnitsHandler.assert_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.UnitsHandler.assert_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.UnitsHandler.check_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.UnitsHandler.check_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.UnitsHandler.check_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

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    - +
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    pwtools.crys.UnitsHandler.check_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.UnitsHandler.dump — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

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    - +
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    pwtools.crys.UnitsHandler.dump
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.UnitsHandler.get_return_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.crys.UnitsHandler.get_return_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.UnitsHandler — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

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    - +
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    pwtools.crys.UnitsHandler
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.UnitsHandler.init_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.UnitsHandler.init_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.UnitsHandler.is_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.UnitsHandler.is_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.UnitsHandler.is_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.crys.UnitsHandler.is_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.UnitsHandler.load — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    @@ -125,11 +126,11 @@

    pwtools.crys.UnitsHandler.load
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.UnitsHandler.raw_return — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -114,11 +115,11 @@

    pwtools.crys.UnitsHandler.raw_return
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.UnitsHandler.raw_slice_get — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -117,11 +118,11 @@

    pwtools.crys.UnitsHandler.raw_slice_get
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.UnitsHandler.set_all — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.crys.UnitsHandler.set_all
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.UnitsHandler.set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.crys.UnitsHandler.set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.UnitsHandler.try_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -106,7 +107,7 @@

    pwtools.crys.UnitsHandler.try_set_attr
    Parameters:
    -

    attr (string) –

    +

    attr (string)

    @@ -121,11 +122,11 @@

    pwtools.crys.UnitsHandler.try_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.UnitsHandler.try_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.crys.UnitsHandler.try_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.UnitsHandler.update_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -102,7 +103,7 @@

    pwtools.crys.UnitsHandler.update_units
    Parameters:
    -

    units (dict, {'length': 5, 'energy': 30, ...}) –

    +

    units (dict, {'length': 5, 'energy': 30, ...})

    @@ -117,11 +118,11 @@

    pwtools.crys.UnitsHandler.update_units
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys._trans — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.crys._trans
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.align_cart — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -103,7 +104,7 @@

    pwtools.crys.align_cart
    Parameters:
    - + @@ -100,8 +101,8 @@

    pwtools.crys.angle
    Parameters:
      -

    • x (1d numpy arrays) –

      • -

    • y (1d numpy arrays) –

      • +

    • x (1d numpy arrays)

      • +

    • y (1d numpy arrays)

    @@ -117,11 +118,11 @@

    pwtools.crys.angle
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.angles — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,7 +102,7 @@

    pwtools.crys.angles
    Parameters:
    - + @@ -109,11 +110,11 @@

    pwtools.crys.atoms2struct
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.call_vmd_measure_gofr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -103,7 +104,7 @@

    pwtools.crys.call_vmd_measure_gofr
    Parameters:
    - + @@ -134,11 +135,11 @@

    pwtools.crys.cc2cell
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.cc2cell3d — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,8 +102,8 @@

    pwtools.crys.cc2cell3d
    Parameters:
      -

    • cryst_const (2d array) –

      • -

    • axis (time axis (e.g. cryst_const.shape = (100,6) -> axis=0)) –

      • +

    • cryst_const (2d array)

      • +

    • axis (time axis (e.g. cryst_const.shape = (100,6) -> axis=0))

    @@ -118,11 +119,11 @@

    pwtools.crys.cc2cell3d
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.cc2celldm — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -125,11 +126,11 @@

    pwtools.crys.cc2celldm
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.cell2cc — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -127,11 +128,11 @@

    pwtools.crys.cell2cc
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.cell2cc3d — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -100,8 +101,8 @@

    pwtools.crys.cell2cc3d
    Parameters:
      -

    • cell (3d array) –

      • -

    • axis (time axis (e.g. cell.shape = (100,3,3) -> axis=0)) –

      • +

    • cell (3d array)

      • +

    • axis (time axis (e.g. cell.shape = (100,3,3) -> axis=0))

    @@ -117,11 +118,11 @@

    pwtools.crys.cell2cc3d
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.celldm2cc — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -118,11 +119,11 @@

    pwtools.crys.celldm2cc
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.center_on_atom — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.crys.center_on_atom
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.compress — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -122,11 +123,11 @@

    pwtools.crys.compress
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.concatenate — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,7 +102,7 @@

    pwtools.crys.concatenate
    Parameters:
    -

    lst (sequence of Structure or Trajectory instances or both) –

    +

    lst (sequence of Structure or Trajectory instances or both)

    Returns:

    tr

    @@ -122,11 +123,11 @@

    pwtools.crys.concatenate
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.coord_trans — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -199,11 +200,11 @@

    pwtools.crys.coord_trans
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.coord_trans3d — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.crys.coord_trans3d

    • coords (3d array) – one axis (axis) must have length-M vectors, another (timeaxis) must be length nstep

      • -

    • old (2d arrays, two axes must be of equal length) –

      • -

    • new (2d arrays, two axes must be of equal length) –

      • -

    • copy (see coord_trans()) –

      • -

    • axis (axis where length-M vecs are placed if the timeaxis is removed) –

      • -

    • timeaxis (time axis along which 2d arrays are aligned) –

      • +

    • old (2d arrays, two axes must be of equal length)

      • +

    • new (2d arrays, two axes must be of equal length)

      • +

    • copy (see coord_trans())

      • +

    • axis (axis where length-M vecs are placed if the timeaxis is removed)

      • +

    • timeaxis (time axis along which 2d arrays are aligned)

    @@ -136,11 +137,11 @@

    pwtools.crys.coord_trans3d
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.distances — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,7 +102,7 @@

    pwtools.crys.distances
    Parameters:
    - + @@ -101,7 +102,7 @@

    pwtools.crys.distances_traj
    Parameters:
    @@ -124,11 +125,11 @@

    pwtools.crys.distances_traj
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.grid_in_cell — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -154,11 +155,11 @@

    pwtools.crys.grid_in_cell
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.kgrid — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -104,7 +105,7 @@

    pwtools.crys.kgridParameters:

    • cell (array (3,3)) – Real space unit cell.

      • -

    • **kwds (See grid_in_cell()) –

      • +

    • **kwds (See grid_in_cell())

    Return type:
    @@ -159,11 +160,11 @@

    pwtools.crys.kgrid
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.mean — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -99,7 +100,7 @@

    pwtools.crys.mean
    Parameters:
    -

    traj (Trajectory) –

    +

    traj (Trajectory)

    Returns:

    instance with extra velocity, temperature, ekin attrs which can hold @@ -133,11 +134,11 @@

    pwtools.crys.mean
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.min_image_convention — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -106,7 +107,7 @@

    pwtools.crys.min_image_conventionsij = coords_frac[:,None,:] - coords_frac[None,:,:] where coords_frac.shape = (natoms,3).

    -

  • copy (bool, optional) –

    • +

  • copy (bool, optional)

    • Return type:
    @@ -125,11 +126,11 @@

    pwtools.crys.min_image_convention
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.mix — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -103,8 +104,8 @@

    pwtools.crys.mix
    Parameters:
      -

    • st1 (Structures) –

      • -

    • st2 (Structures) –

      • +

    • st1 (Structures)

      • +

    • st2 (Structures)

    • alpha (1d sequence) – parameter values for mixing

    @@ -131,11 +132,11 @@

    pwtools.crys.mix
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.nearest_neighbors — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,7 +102,7 @@

    pwtools.crys.nearest_neighbors
    Parameters:
    - + @@ -105,7 +106,7 @@

    pwtools.crys.nearest_neighbors_from_dists

    • dists (2d array (natoms,natoms)) – Cartesian distances (see distances()).

    • symbols (sequence of strings (natoms,)) – Atom symbols, i.e. struct.symbols

      • -

    • nearest_neighbors(). (Rest see) –

      • +

    • nearest_neighbors(). (Rest see)

    @@ -121,11 +122,11 @@

    pwtools.crys.nearest_neighbors_from_dists
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.nearest_neighbors_struct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -118,11 +119,11 @@

    pwtools.crys.nearest_neighbors_struct
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.pbc_wrap — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -103,7 +104,7 @@

    pwtools.crys.pbc_wrap
    Parameters:
    @@ -121,11 +122,11 @@

    pwtools.crys.pbc_wrap
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.pbc_wrap_coords — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -138,11 +139,11 @@

    pwtools.crys.pbc_wrap_coords
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.pi — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.crys.pi
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.populated_attrs — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.crys.populated_attrs
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.recip_cell — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -135,11 +136,11 @@

    pwtools.crys.recip_cell
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.rmax_smith — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -131,11 +132,11 @@

    pwtools.crys.rmax_smith
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.rmsd — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -103,7 +104,7 @@

    pwtools.crys.rmsd
    Parameters:
      -

    • traj (Trajectory object) –

      • +

    • traj (Trajectory object)

    • ref_idx (int, optional) – time index of the reference structure (i.e. 0 to compare with the start structure, -1 for the last along axis).

    @@ -138,11 +139,11 @@

    pwtools.crys.rmsd
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.rpdf — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -242,11 +243,11 @@

    pwtools.crys.rpdf
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.scell — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,12 +102,12 @@

    pwtools.crys.scell
    Parameters:
      -

    • obj (Structure or Trajectory) –

      • -

    • dims (tuple (nx, ny, nz) for a N = nx * ny * nz supercell) –

      • +

    • obj (Structure or Trajectory)

      • +

    • dims (tuple (nx, ny, nz) for a N = nx * ny * nz supercell)

    • method (int, optional) – Switch between numpy-ish (1) or loop (2) implementation. (2) should always produce correct results but is sublty slower. Only for Structure.

      • -

    • **kwds (see scell_mask()) –

      • +

    • **kwds (see scell_mask())

    @@ -141,11 +142,11 @@

    pwtools.crys.scell
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.scell3d — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.crys.scell3d
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.scell_mask — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -104,9 +105,9 @@

    pwtools.crys.scell_mask
    Parameters:
      -

    • nx (int) –

      • -

    • ny (int) –

      • -

    • nz (int) –

      • +

    • nx (int)

      • +

    • ny (int)

      • +

    • nz (int)

    • direc (int) – 1 or -1, order mask 0,…,n-1 (cells placed “center to edge”) or reverse n-1,…,0 (“egde to center”)

    @@ -155,11 +156,11 @@

    pwtools.crys.scell_mask
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.smooth — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -105,7 +106,7 @@

    pwtools.crys.smooth
    Parameters:
    - + @@ -109,11 +110,11 @@

    pwtools.crys.struct2atoms
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.struct2traj — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.crys.struct2traj
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.tensor2voigt — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -99,7 +100,7 @@

    pwtools.crys.tensor2voigt
    Parameters:
    -

    tensor ((3,3)) –

    +

    tensor ((3,3))

    Returns:

    voigt – [xx,yy,zz,yz,xz,xy]

    @@ -120,11 +121,11 @@

    pwtools.crys.tensor2voigt
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.tensor2voigt3d — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -99,7 +100,7 @@

    pwtools.crys.tensor2voigt3dtensor2voigt() for trajectories.

    Parameters:
    -

    tensor ((nstep,3,3)) –

    +

    tensor ((nstep,3,3))

    Returns:

    voigt

    @@ -120,11 +121,11 @@

    pwtools.crys.tensor2voigt3d
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.velocity_traj — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -123,11 +124,11 @@

    pwtools.crys.velocity_traj
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.vmd_measure_gofr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -103,7 +104,7 @@

    pwtools.crys.vmd_measure_gofr
    Parameters:
    - + @@ -120,11 +121,11 @@

    pwtools.crys.voigt2tensor
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.voigt2tensor3d — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -99,7 +100,7 @@

    pwtools.crys.voigt2tensor3dvoigt2tensor() for trajectories.

    Parameters:
    -

    voigt ((nstep,6)) –

    +

    voigt ((nstep,6))

    Returns:

    tensor

    @@ -120,11 +121,11 @@

    pwtools.crys.voigt2tensor3d
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.volume_cc — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -128,11 +129,11 @@

    pwtools.crys.volume_cc
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.volume_cc3d — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,8 +102,8 @@

    pwtools.crys.volume_cc3d
    Parameters:
      -

    • cryst_const (2d array) –

      • -

    • axis (time axis (e.g. cryst_const.shape = (100,6) -> axis=0)) –

      • +

    • cryst_const (2d array)

      • +

    • axis (time axis (e.g. cryst_const.shape = (100,6) -> axis=0))

    @@ -118,11 +119,11 @@

    pwtools.crys.volume_cc3d
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.volume_cell — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -144,11 +145,11 @@

    pwtools.crys.volume_cell
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.crys.volume_cell3d — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -100,8 +101,8 @@

    pwtools.crys.volume_cell3d
    Parameters:
      -

    • cell (3d array) –

      • -

    • axis (time axis (e.g. cell.shape = (100,3,3) -> axis=0)) –

      • +

    • cell (3d array)

      • +

    • axis (time axis (e.g. cell.shape = (100,3,3) -> axis=0))

    @@ -117,11 +118,11 @@

    pwtools.crys.volume_cell3d
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.dcd.HEADER_DTYPE — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -98,7 +99,7 @@

    pwtools.dcd.HEADER_DTYPEpwtools.dcd.HEADER_DTYPE = dtype([('blk0-0', '<i4'), ('hdr', 'S4'), ('9int', '<i4', (9,)), ('timestep', '<f4'), ('10int', '<i4', (10,)), ('blk0-1', '<i4'), ('blk1-0', '<i4'), ('ntitle', '<i4'), ('remark1', 'S80'), ('remark2', 'S80'), ('blk1-1', '<i4'), ('blk2-0', '<i4'), ('natoms', '<i4'), ('blk2-1', '<i4')])

    DType class corresponding to the scalar type and dtype of the same name.

    Please see numpy.dtype for the typical way to create -dtype instances and Data type objects (dtype) for additional +dtype instances and Data type objects (dtype) for additional information.

    @@ -112,11 +113,11 @@

    pwtools.dcd.HEADER_DTYPE
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.dcd.HEADER_TYPES — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.dcd.HEADER_TYPES
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.dcd.read_dcd_data — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -134,11 +135,11 @@

    pwtools.dcd.read_dcd_data
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.dcd.read_dcd_data_f — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -135,11 +136,11 @@

    pwtools.dcd.read_dcd_data_f
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.dcd.read_dcd_data_ref — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -134,11 +135,11 @@

    pwtools.dcd.read_dcd_data_ref
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.dcd.read_dcd_header — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -120,11 +121,11 @@

    pwtools.dcd.read_dcd_header
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.decorators.crys_add_doc — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.decorators.crys_add_doc
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.decorators.lazyprop — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -123,11 +124,11 @@

    pwtools.decorators.lazyprop
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.decorators.open_and_close — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -146,11 +147,11 @@

    pwtools.decorators.open_and_close
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.Ang — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.eos.Ang
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.Bohr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.eos.Bohr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.EVFunction.dct2lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.EVFunction.dct2lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.EVFunction.deriv — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -121,11 +122,11 @@

    pwtools.eos.EVFunction.deriv
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.EVFunction.evaluate — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -119,11 +120,11 @@

    pwtools.eos.EVFunction.evaluate
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.EVFunction.get_min — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.EVFunction.get_min
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.EVFunction — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -141,11 +142,11 @@

    pwtools.eos.EVFunction
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.EVFunction.lst2dct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.EVFunction.lst2dct
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.assert_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -112,11 +113,11 @@

    pwtools.eos.ElkEOSFit.assert_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.assert_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.ElkEOSFit.assert_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.assert_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.eos.ElkEOSFit.assert_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.assert_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.ElkEOSFit.assert_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.calc_bv — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.ElkEOSFit.calc_bv
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.check_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -129,11 +130,11 @@

    pwtools.eos.ElkEOSFit.check_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.check_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.ElkEOSFit.check_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.dump — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -112,11 +113,11 @@

    pwtools.eos.ElkEOSFit.dump
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.fit — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -122,11 +123,11 @@

    pwtools.eos.ElkEOSFit.fit
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.get_min — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -101,7 +102,7 @@

    pwtools.eos.ElkEOSFit.get_min
    Parameters:
    -

    behave (str, optional, {'new', 'old'}) –

    +

    behave (str, optional, {'new', 'old'})

    Returns:

     - + @@ -111,11 +112,11 @@

    pwtools.eos.ElkEOSFit.get_return_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.get_spl_bv — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.ElkEOSFit.get_spl_bv
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.get_spl_ev — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.ElkEOSFit.get_spl_ev
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.get_spl_pv — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.ElkEOSFit.get_spl_pv
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -232,11 +233,11 @@

    pwtools.eos.ElkEOSFit
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.init_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.eos.ElkEOSFit.init_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.is_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -123,11 +124,11 @@

    pwtools.eos.ElkEOSFit.is_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.is_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.ElkEOSFit.is_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.load — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -125,11 +126,11 @@

    pwtools.eos.ElkEOSFit.load
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.raw_return — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -114,11 +115,11 @@

    pwtools.eos.ElkEOSFit.raw_return
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.raw_slice_get — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -117,11 +118,11 @@

    pwtools.eos.ElkEOSFit.raw_slice_get
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.set_all — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.eos.ElkEOSFit.set_all
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.eos.ElkEOSFit.set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.set_bv_method — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -116,11 +117,11 @@

    pwtools.eos.ElkEOSFit.set_bv_method
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.try_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -106,7 +107,7 @@

    pwtools.eos.ElkEOSFit.try_set_attr
    Parameters:
    -

    attr (string) –

    +

    attr (string)

    @@ -121,11 +122,11 @@

    pwtools.eos.ElkEOSFit.try_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ElkEOSFit.try_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.ElkEOSFit.try_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.EosFit.bulkmod — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -116,11 +117,11 @@

    pwtools.eos.EosFit.bulkmod
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.EosFit.fit — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.eos.EosFit.fit
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.EosFit.get_max — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -112,11 +113,11 @@

    pwtools.eos.EosFit.get_max
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.EosFit.get_min — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.eos.EosFit.get_min
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.EosFit.get_root — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -127,11 +128,11 @@

    pwtools.eos.EosFit.get_root
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.EosFit — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -124,7 +125,7 @@

    pwtools.eos.EosFit

    • volume (1d array) – volume per atom [Ang^3]

    • energy (1d array) – total energy per atom [eV]

      • -

    • func (EVFunction instance) –

      • +

    • func (EVFunction instance)

    • splpoints (int) – number of spline points for fallback derivative calculation

    @@ -190,11 +191,11 @@

    pwtools.eos.EosFit
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.EosFit.is_mono — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -112,11 +113,11 @@

    pwtools.eos.EosFit.is_mono
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.EosFit.pressure — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -116,11 +117,11 @@

    pwtools.eos.EosFit.pressure
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.EosFit.spl — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.EosFit.spl
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.assert_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -112,11 +113,11 @@

    pwtools.eos.ExternEOS.assert_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.assert_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.ExternEOS.assert_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.assert_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.eos.ExternEOS.assert_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.assert_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.ExternEOS.assert_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.calc_bv — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.ExternEOS.calc_bv
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.check_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -129,11 +130,11 @@

    pwtools.eos.ExternEOS.check_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.check_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.ExternEOS.check_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.dump — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -112,11 +113,11 @@

    pwtools.eos.ExternEOS.dump
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.fit — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -122,11 +123,11 @@

    pwtools.eos.ExternEOS.fit
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.get_min — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -101,7 +102,7 @@

    pwtools.eos.ExternEOS.get_min
    Parameters:
    -

    behave (str, optional, {'new', 'old'}) –

    +

    behave (str, optional, {'new', 'old'})

    Returns:

     - + @@ -111,11 +112,11 @@

    pwtools.eos.ExternEOS.get_return_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.get_spl_bv — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.ExternEOS.get_spl_bv
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.get_spl_ev — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.ExternEOS.get_spl_ev
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.get_spl_pv — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.ExternEOS.get_spl_pv
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -142,8 +143,8 @@

    pwtools.eos.ExternEOS - + @@ -111,11 +112,11 @@

    pwtools.eos.ExternEOS.init_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.is_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -123,11 +124,11 @@

    pwtools.eos.ExternEOS.is_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.is_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.ExternEOS.is_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.load — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -125,11 +126,11 @@

    pwtools.eos.ExternEOS.load
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.raw_return — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -114,11 +115,11 @@

    pwtools.eos.ExternEOS.raw_return
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.raw_slice_get — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -117,11 +118,11 @@

    pwtools.eos.ExternEOS.raw_slice_get
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.set_all — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.eos.ExternEOS.set_all
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.eos.ExternEOS.set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.set_bv_method — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -116,11 +117,11 @@

    pwtools.eos.ExternEOS.set_bv_method
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.try_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -106,7 +107,7 @@

    pwtools.eos.ExternEOS.try_set_attr
    Parameters:
    -

    attr (string) –

    +

    attr (string)

    @@ -121,11 +122,11 @@

    pwtools.eos.ExternEOS.try_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.ExternEOS.try_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.ExternEOS.try_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.Ha — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.eos.Ha
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.MaxDerivException — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -116,11 +117,11 @@

    pwtools.eos.MaxDerivException
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.Ry — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.eos.Ry
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.Vinet.dct2lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.Vinet.dct2lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.Vinet.deriv — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -121,11 +122,11 @@

    pwtools.eos.Vinet.deriv
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.Vinet.evaluate — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -119,11 +120,11 @@

    pwtools.eos.Vinet.evaluate
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.Vinet.get_min — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.Vinet.get_min
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.Vinet — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -141,11 +142,11 @@

    pwtools.eos.Vinet
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.Vinet.lst2dct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.eos.Vinet.lst2dct
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos._vinet — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.eos._vinet
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos._vinet_deriv1 — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.eos._vinet_deriv1
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos._vinet_deriv2 — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.eos._vinet_deriv2
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.eV — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.eos.eV
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.eos.eV_by_Ang3_to_GPa — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.eos.eV_by_Ang3_to_GPa
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.Ha — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.io.Ha
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.ReadFactory — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -104,7 +105,7 @@

    pwtools.io.ReadFactory
    Parameters:
    - + @@ -109,11 +110,11 @@

    pwtools.io.eV
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.load_h5 — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.io.load_h5
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.read_cif — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -123,11 +124,11 @@

    pwtools.io.read_cif
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.read_cp2k_md — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -123,11 +124,11 @@

    pwtools.io.read_cp2k_md
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.read_cp2k_md_dcd — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -123,11 +124,11 @@

    pwtools.io.read_cp2k_md_dcd
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.read_cp2k_relax — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -123,11 +124,11 @@

    pwtools.io.read_cp2k_relax
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.read_cp2k_scf — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -123,11 +124,11 @@

    pwtools.io.read_cp2k_scf
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.read_cpmd_md — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -123,11 +124,11 @@

    pwtools.io.read_cpmd_md
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.read_cpmd_scf — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -123,11 +124,11 @@

    pwtools.io.read_cpmd_scf
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.read_h5 — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -121,11 +122,11 @@

    pwtools.io.read_h5
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.read_lammps_md_dcd — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -123,11 +124,11 @@

    pwtools.io.read_lammps_md_dcd
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.read_lammps_md_txt — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -123,11 +124,11 @@

    pwtools.io.read_lammps_md_txt
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.read_pdb — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -123,11 +124,11 @@

    pwtools.io.read_pdb
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.read_pickle — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.io.read_pickle
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.read_pw_md — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -123,11 +124,11 @@

    pwtools.io.read_pw_md
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.read_pw_scf — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -123,11 +124,11 @@

    pwtools.io.read_pw_scf
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.read_pw_vcmd — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -123,11 +124,11 @@

    pwtools.io.read_pw_vcmd
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.wien_sgroup_input — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,8 +102,8 @@

    pwtools.io.wien_sgroup_input
    Parameters:
      -

    • struct (Structure instance) –

      • -

    • lat_symbol (str, e.g. 'P') –

      • +

    • struct (Structure instance)

      • +

    • lat_symbol (str, e.g. 'P')

    @@ -153,11 +154,11 @@

    pwtools.io.wien_sgroup_input
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.write_axsf — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -103,8 +104,8 @@

    pwtools.io.write_axsf
    Parameters:
    @@ -122,11 +123,11 @@

    pwtools.io.write_axsf
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.write_cif — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -102,7 +103,7 @@

    pwtools.io.write_cifParameters:
    @@ -118,11 +119,11 @@

    pwtools.io.write_cif
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.write_h5 — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -104,7 +105,7 @@

    pwtools.io.write_h5Parameters:

    • fn (str) – filename (e.g. ‘foo.h5’, ‘bar.hdf’)

      • -

    • dct (dict) –

      • +

    • dct (dict)

    • **kwds – keywords to h5py.File (e.g. mode='w')

    @@ -133,11 +134,11 @@

    pwtools.io.write_h5
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.write_lammps — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -104,7 +105,7 @@

    pwtools.io.write_lammps

    @@ -122,11 +123,11 @@

    pwtools.io.write_lammps
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.write_wien_sgroup — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -102,8 +103,8 @@

    pwtools.io.write_wien_sgroupParameters:
    @@ -119,11 +120,11 @@

    pwtools.io.write_wien_sgroup
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.io.write_xyz — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,8 +102,8 @@

    pwtools.io.write_xyz
    Parameters:
    @@ -121,11 +122,11 @@

    pwtools.io.write_xyz
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.kpath.SpecialPointsPath — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -131,11 +132,11 @@

    pwtools.kpath.SpecialPointsPath
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.kpath.get_path_norm — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -116,11 +117,11 @@

    pwtools.kpath.get_path_norm
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.kpath.kpath — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -105,7 +106,7 @@

    pwtools.kpath.kpathParameters:

    • vecs (array (K,M)) – Array with K vectors of the Brillouin zone (so M = 3 usually :)

      • -

    • N (int) –

      • +

    • N (int)

    Returns:
    @@ -133,11 +134,11 @@

    pwtools.kpath.kpath
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.kpath.plot_dis — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -164,11 +165,11 @@

    pwtools.kpath.plot_dis
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.lammps.struct_str — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,7 +102,7 @@

    pwtools.lammps.struct_strread_data.

    Parameters:
    -

    struct (Structure) –

    +

    struct (Structure)

    Returns:

    str

    @@ -124,11 +125,11 @@

    pwtools.lammps.struct_str
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.Data2D.copy — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.mpl.Data2D.copy
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.Data2D — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -130,7 +131,7 @@

    pwtools.mpl.Data2D
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.Data2D.update — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -112,11 +113,11 @@

    pwtools.mpl.Data2D.update
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.Data3D.copy — pwtools documentation - + - + + + -
    @@ -26,7 +27,7 @@

    pwtools

    @@ -65,7 +66,7 @@

    Related Topics

    - +
    @@ -101,11 +102,11 @@

    pwtools.mpl.Data3D.copy
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.Data3D — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.mpl.Data3D
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.Data3D.update — pwtools documentation - + - + + + -
    @@ -26,7 +27,7 @@

    pwtools

    @@ -65,7 +66,7 @@

    Related Topics

    - +
    @@ -102,11 +103,11 @@

    pwtools.mpl.Data3D.update
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.Plot.collect_legends — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -103,7 +104,7 @@

    pwtools.mpl.Plot.collect_legends
    Parameters:
    -

    axnames (sequence of strings) –

    +

    axnames (sequence of strings)

    Returns:

     - + @@ -118,8 +119,8 @@

    pwtools.mpl.Plot
    Parameters:
    - + @@ -144,11 +145,11 @@

    pwtools.mpl.Plot.legend
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.Plot.savefig — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.mpl.Plot.savefig
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.cc — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.mpl.cc
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.ccl — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.mpl.ccl
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.ccm — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.mpl.ccm
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.clc — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.mpl.clc
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.clean_ax3d — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.mpl.clean_ax3d
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.cm — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.mpl.cm
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.cmc — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.mpl.cmc
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.collect_legends — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -120,11 +121,11 @@

    pwtools.mpl.collect_legends
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.color_ax — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -100,10 +101,10 @@

    pwtools.mpl.color_ax
    Parameters:
      -

    • ax (AxesSubplot) –

      • -

    • color (whatever matplotlib accepts as color, e.g. "b", "tab:green") –

      • -

    • axis ("x", "y" or "both") –

      • -

    • spine_loc (index for ax.spines, ['left', 'right', 'bottom', 'top']) –

      • +

    • ax (AxesSubplot)

      • +

    • color (whatever matplotlib accepts as color, e.g. "b", "tab:green")

      • +

    • axis ("x", "y" or "both")

      • +

    • spine_loc (index for ax.spines, ['left', 'right', 'bottom', 'top'])

    • spine_invisible (index for ax.spines or None) – Make this spine invsible, e.g. to uncover underlying spine. Useful in twinx() settings (see example below).

    @@ -146,11 +147,11 @@

    pwtools.mpl.color_ax
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.colors — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.mpl.colors
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.colors_linestyles — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.mpl.colors_linestyles
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.colors_markers — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.mpl.colors_markers
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.cycle_colors — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.mpl.cycle_colors
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.cycle_colors_linestyles — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.mpl.cycle_colors_linestyles
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.cycle_colors_markers — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.mpl.cycle_colors_markers
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.cycle_linestyles_colors — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.mpl.cycle_linestyles_colors
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.cycle_markers — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.mpl.cycle_markers
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.cycle_markers_colors — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.mpl.cycle_markers_colors
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.fig_ax — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.mpl.fig_ax
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.fig_ax3d — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -114,11 +115,11 @@

    pwtools.mpl.fig_ax3d
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.get_2d_testdata — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -117,11 +118,11 @@

    pwtools.mpl.get_2d_testdata
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.ic — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.mpl.ic
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.icl — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.mpl.icl
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.icm — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.mpl.icm
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.ilc — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.mpl.ilc
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.im — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.mpl.im
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.imc — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.mpl.imc
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.iter_colors — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.mpl.iter_colors
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.iter_colors_linestyles — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.mpl.iter_colors_linestyles
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.iter_colors_markers — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.mpl.iter_colors_markers
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.iter_linestyles — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.mpl.iter_linestyles
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.iter_linestyles_colors — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.mpl.iter_linestyles_colors
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.iter_markers — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.mpl.iter_markers
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.iter_markers_colors — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.mpl.iter_markers_colors
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.linestyles — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.mpl.linestyles
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.linestyles_colors — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.mpl.linestyles_colors
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.make_axes_grid_fig — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -115,11 +116,11 @@

    pwtools.mpl.make_axes_grid_fig
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.markers — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.mpl.markers
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.markers_colors — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.mpl.markers_colors
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.meshgridt — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.mpl.meshgridt
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.new_axis — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -103,17 +104,17 @@

    pwtools.mpl.new_axis
    Parameters:
      -

    • fig (mpl Figure) –

      • +

    • fig (mpl Figure)

    • hostax (Instance of matplotlib.axes.HostAxesSubplot. This is the subplot) – of the figure fig w.r.t which all new axis lines are placed. See make_axes_grid_fig().

      • -

    • off (offset in points, used with parax.get_grid_helper().new_fixed_axis) –

      • +

    • off (offset in points, used with parax.get_grid_helper().new_fixed_axis)

    • loc (one of 'left', 'right', 'top', 'bottom', where to place the new axis) – line

      • -

    • ticks (sequence of ticks (numbers)) –

      • +

    • ticks (sequence of ticks (numbers))

    • wsadd (Whitespace to add at the location loc to make space for the new) – axis line (only useful if off > 0). The number is a relative unit and is used to change the bounding box: hostax.get_position().

      • -

    • label (str, xlabel (ylabel) for 'top','bottom' ('left', 'right')) –

      • -

    • sharex (bool, share xaxis (yaxis) with hostax) –

      • -

    • sharey (bool, share xaxis (yaxis) with hostax) –

      • +

    • label (str, xlabel (ylabel) for 'top','bottom' ('left', 'right'))

      • +

    • sharex (bool, share xaxis (yaxis) with hostax)

      • +

    • sharey (bool, share xaxis (yaxis) with hostax)

    Returns:
    @@ -142,11 +143,11 @@

    pwtools.mpl.new_axis
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.plotlines3d — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -100,9 +101,9 @@

    pwtools.mpl.plotlines3d
    Parameters:
    Return type:
    @@ -139,11 +140,11 @@

    pwtools.mpl.plotlines3d
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.prepare_plots — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -102,7 +103,7 @@

    pwtools.mpl.prepare_plots

    • names (sequence) – keys for the dict, e.g. [1,2] or [‘plot1’, ‘plot2’]

    • projection (str) – type of plot; {‘2d’,’3d’}

      • -

    • kwds (keywords passed to fig_ax() or fig_ax3d() which are internally used) –

      • +

    • kwds (keywords passed to fig_ax() or fig_ax3d() which are internally used)

    @@ -127,11 +128,11 @@

    pwtools.mpl.prepare_plots
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.smooth_color — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -118,11 +119,11 @@

    pwtools.mpl.smooth_color
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mpl.smooth_color_func — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -102,7 +103,7 @@

    pwtools.mpl.smooth_color_funcParameters:

    • niter (int) – number of iterations

      • -

    • func (callable) –

      • +

    • func (callable)

    @@ -128,11 +129,11 @@

    pwtools.mpl.smooth_color_func
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mttk.a0 — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.mttk.a0
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mttk.add_doc — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.mttk.add_doc
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mttk.barostat_mass_w — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -128,11 +129,11 @@

    pwtools.mttk.barostat_mass_w
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mttk.barostat_mass_wg — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -127,11 +128,11 @@

    pwtools.mttk.barostat_mass_wg
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mttk.barostat_nhc_masses — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -129,11 +130,11 @@

    pwtools.mttk.barostat_nhc_masses
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mttk.kb — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.mttk.kb
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mttk.m0 — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.mttk.m0
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.mttk.particle_nhc_masses — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -129,11 +130,11 @@

    pwtools.mttk.particle_nhc_masses
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.DataND.a2_to_an — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.num.DataND.a2_to_an
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.DataND — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -142,7 +143,7 @@

    pwtools.num.DataND__init__(a2=None, an=None, axes=None)[source]
    Parameters:
    -

    arr (2d array (nrows, ncols)) –

    +

    arr (2d array (nrows, ncols))

    @@ -188,11 +189,11 @@

    pwtools.num.DataND
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.EPS — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -95,9 +96,9 @@

    Quick search

    pwtools.num.EPS

    -pwtools.num.EPS = 2.220446049250313e-16
    -

    Double-precision floating-point number type, compatible with Python float -and C double.

    +pwtools.num.EPS = np.float64(2.220446049250313e-16) +

    Double-precision floating-point number type, compatible with Python +float and C double.

    Character code:

    'd'

    @@ -105,11 +106,8 @@

    pwtools.num.EPSCanonical name:

    numpy.double

    -
    Alias:
    -

    numpy.float_

    -
    -
    Alias on this platform (Linux x86_64):
    -

    numpy.float64: 64-bit precision floating-point number type: sign bit, 11 bits exponent, 52 bits mantissa.

    +
    Alias on this platform (Linux x86_64):
    +

    numpy.float64: 64-bit precision floating-point number type: sign bit, 11 bits exponent, 52 bits mantissa.

    @@ -124,11 +122,11 @@

    pwtools.num.EPS
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.Fit1D.get_max — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -112,11 +113,11 @@

    pwtools.num.Fit1D.get_max
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.Fit1D.get_min — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -126,11 +127,11 @@

    pwtools.num.Fit1D.get_min
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.Fit1D.get_root — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -127,11 +128,11 @@

    pwtools.num.Fit1D.get_root
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.Fit1D — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -137,11 +138,11 @@

    pwtools.num.Fit1D
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.Fit1D.is_mono — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -112,11 +113,11 @@

    pwtools.num.Fit1D.is_mono
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.Interpol2D.get_min — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -124,11 +125,11 @@

    pwtools.num.Interpol2D.get_min
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.Interpol2D — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.num.Interpol2D
    Parameters:
    Returns:
    @@ -246,11 +247,11 @@

    pwtools.num.Interpol2D
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.PolyFit.get_min — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -104,7 +105,7 @@

    pwtools.num.PolyFit.get_min

    • x0 (1d array, optional) – Initial guess. If not given then points[i,…] at the min of values is used.

      • -

    • **kwds (keywords to fmin()) –

      • +

    • **kwds (keywords to fmin())

    Return type:
    @@ -123,11 +124,11 @@

    pwtools.num.PolyFit.get_min
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.PolyFit — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -107,7 +108,7 @@

    pwtools.num.PolyFit

    • points (nd array (npoints,ndim)) – npoints points in ndim-space, to be fitted by a ndim polynomial f(x0,x1,…,x{ndim-1}).

      • -

    • values (1d array) –

      • +

    • values (1d array)

    • deg (int) – Degree of the poly (e.g. 3 for cubic).

    • scale (bool, optional) – Scale points and values to unity internally before fitting.

    @@ -131,9 +132,9 @@

    pwtools.num.PolyFit
    Parameters:
      -

    • points (nd array (npoints, ndim)) –

      • -

    • values (1d array (npoints,)) –

      • -

    • **kwds (keywords to polyfit()) –

      • +

    • points (nd array (npoints, ndim))

      • +

    • values (1d array (npoints,))

      • +

    • **kwds (keywords to polyfit())

    @@ -165,11 +166,11 @@

    pwtools.num.PolyFit
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.PolyFit1D.get_max — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -112,11 +113,11 @@

    pwtools.num.PolyFit1D.get_max
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.PolyFit1D.get_min — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -126,11 +127,11 @@

    pwtools.num.PolyFit1D.get_min
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.PolyFit1D.get_root — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -127,11 +128,11 @@

    pwtools.num.PolyFit1D.get_root
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.PolyFit1D — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -123,7 +124,7 @@

    pwtools.num.PolyFit1D__init__(*args, **kwds)[source]
    Parameters:
    -

    PolyFit (See) –

    +

    PolyFit (See)

    @@ -163,11 +164,11 @@

    pwtools.num.PolyFit1D
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.PolyFit1D.is_mono — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -112,11 +113,11 @@

    pwtools.num.PolyFit1D.is_mono
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.Spline.get_max — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -112,11 +113,11 @@

    pwtools.num.Spline.get_max
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.Spline.get_min — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -126,11 +127,11 @@

    pwtools.num.Spline.get_min
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.Spline.get_root — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -127,11 +128,11 @@

    pwtools.num.Spline.get_root
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.Spline — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -130,13 +131,13 @@

    pwtools.num.Spline
    Parameters:
      -

    • x (numpy 1d arrays) –

      • -

    • y (numpy 1d arrays) –

      • +

    • x (numpy 1d arrays)

      • +

    • y (numpy 1d arrays)

    • eps (float) – Accuracy threshold. Spline must interpolate points with an error less then eps. Useless if you use splrep(…,s=..) with “s” (the smoothing factor) much bigger than 0. See ckeckeps.

    • checkeps (bool) – Whether to use eps to ckeck interpolation accuracy.

      • -

    • **splrep_kwargs (keywords args to splrep(), default: k=3, s=0) –

      • +

    • **splrep_kwargs (keywords args to splrep(), default: k=3, s=0)

    @@ -183,11 +184,11 @@

    pwtools.num.Spline
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.Spline.invsplev — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -138,11 +139,11 @@

    pwtools.num.Spline.invsplev
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.Spline.is_mono — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -112,11 +113,11 @@

    pwtools.num.Spline.is_mono
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.Spline.splev — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.num.Spline.splev
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.deriv_spl — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -106,7 +107,7 @@

    pwtools.num.deriv_spl

    xnew ({None, 1d array)) – x-axis to evaluate the derivative, if None then xnew=x

  • n (int) – order of the derivative, can only be <= k

  • fullout (bool) – return xd, yd or just yd

    • -

  • splrep_kwargs (keyword args to scipy.interpolate.splrep, default: k=3, s=0) –

    • +

  • splrep_kwargs (keyword args to scipy.interpolate.splrep, default: k=3, s=0)

    • Returns:
    @@ -134,11 +135,11 @@

    pwtools.num.deriv_spl
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.distsq — pwtools documentation - + - + @@ -20,8 +20,9 @@ + + -
    @@ -30,7 +31,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -132,11 +133,11 @@

    pwtools.num.distsq
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.euler_matrix — pwtools documentation - + - + @@ -20,8 +20,9 @@ + + -
    @@ -30,7 +31,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -135,11 +136,11 @@

    pwtools.num.euler_matrix
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.extend_array — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -102,9 +103,9 @@

    pwtools.num.extend_array
    Parameters:
      -

    • arr (ndarray) –

      • -

    • nstep (int, number of times to repeat) –

      • -

    • axis (axis to add) –

      • +

    • arr (ndarray)

      • +

    • nstep (int, number of times to repeat)

      • +

    • axis (axis to add)

    @@ -143,7 +144,7 @@

    pwtools.num.extend_array

    See also

    -

    numpy.repeat()

    +

    numpy.repeat()

    @@ -157,11 +158,11 @@

    pwtools.num.extend_array
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.fempty — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.num.fempty
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.findmin — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -104,8 +105,8 @@

    pwtools.num.findmin
    Parameters:
      -

    • x (1d arrays) –

      • -

    • y (1d arrays) –

      • +

    • x (1d arrays)

      • +

    • y (1d arrays)

    Return type:
    @@ -124,11 +125,11 @@

    pwtools.num.findmin
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.findroot — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -104,8 +105,8 @@

    pwtools.num.findroot
    Parameters:
      -

    • x (1d arrays) –

      • -

    • y (1d arrays) –

      • +

    • x (1d arrays)

      • +

    • y (1d arrays)

    Return type:
    @@ -124,11 +125,11 @@

    pwtools.num.findroot
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.inner_points_mask — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -102,7 +103,7 @@

    pwtools.num.inner_points_mask
    Parameters:
    -

    points (nd array (npoints, ndim)) –

    +

    points (nd array (npoints, ndim))

    Returns:

    msk – Bool array.

    @@ -123,11 +124,11 @@

    pwtools.num.inner_points_mask
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.match_mask — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -105,9 +106,9 @@

    pwtools.num.match_mask
    Parameters:
      -

    • arr (1d array) –

      • +

    • arr (1d array)

    • values (1d array) – Values to be found in arr.

      • -

    • fullout (bool) –

      • +

    • fullout (bool)

    • eps (float) – Use this threshold to compare array values.

    @@ -141,7 +142,7 @@

    pwtools.num.match_mask

    See also

    -

    numpy.in1d

    +

    numpy.in1d

    @@ -155,11 +156,11 @@

    pwtools.num.match_mask
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.meshgridt — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -104,8 +105,8 @@

    pwtools.num.meshgridt
    Parameters:
      -

    • x (1d arrays) –

      • -

    • y (1d arrays) –

      • +

    • x (1d arrays)

      • +

    • y (1d arrays)

    @@ -121,11 +122,11 @@

    pwtools.num.meshgridt
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.norm — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.num.norm
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.norm_int — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -95,19 +96,19 @@

    Quick search

    pwtools.num.norm_int

    -pwtools.num.norm_int(y, x, area=1.0, scale=True, func=<function simps>)[source]
    +pwtools.num.norm_int(y, x, area=1.0, scale=True, func=<function simpson>)[source]

    Normalize integral area of y(x) to area.

    Parameters:
      -

    • x (numpy 1d arrays) –

      • -

    • y (numpy 1d arrays) –

      • -

    • area (float) –

      • +

    • x (numpy 1d arrays)

      • +

    • y (numpy 1d arrays)

      • +

    • area (float)

    • scale (bool, optional) – Scale x and y to the same order of magnitude before integration. This may be necessary to avoid numerical trouble if x and y have very different scales.

    • func (callable) – Function to do integration (like scipy.integrate.{simps,trapz,…} -Called as func(y,x). Default: simps

      • +Called as func(y,x=x). Default: simps

    Return type:
    @@ -129,11 +130,11 @@

    pwtools.num.norm_int
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.normalize — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -119,11 +120,11 @@

    pwtools.num.normalize
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.order_similar — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -154,11 +155,11 @@

    pwtools.num.order_similar
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.pi — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.num.pi
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.poly_powers — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,8 +102,8 @@

    pwtools.num.poly_powers
    Parameters:
      -

    • ndim (number of dimensions of the poly (e.g. 2 for f(x1,x2))) –

      • -

    • deg (degree of the poly) –

      • +

    • ndim (number of dimensions of the poly (e.g. 2 for f(x1,x2)))

      • +

    • deg (degree of the poly)

    Returns:
    @@ -179,11 +180,11 @@

    pwtools.num.poly_powers
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.poly_str — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.num.poly_str
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.polyfit — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -102,7 +103,7 @@

    pwtools.num.polyfit - + @@ -100,8 +101,8 @@

    pwtools.num.polyval
    Parameters:
    @@ -127,11 +128,11 @@

    pwtools.num.polyval
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.rms — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -100,7 +101,7 @@

    pwtools.num.rms
    Parameters:
    - + @@ -100,7 +101,7 @@

    pwtools.num.rms3d
    Parameters:
    - + @@ -109,11 +110,11 @@

    pwtools.num.round_up_next_multiple
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.sliceput — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,7 +102,7 @@

    pwtools.num.sliceput
    Parameters:
    Return type:
    @@ -144,11 +145,11 @@

    pwtools.num.sliceput
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.slicetake — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -102,7 +103,7 @@

    pwtools.num.slicetake
    Parameters:
    Return type:
    @@ -148,11 +149,11 @@

    pwtools.num.slicetake
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.sum — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -105,7 +106,7 @@

    pwtools.num.sum
    Parameters:
    - + @@ -101,7 +102,7 @@

    pwtools.num.vander
    Parameters:
      -

    • points (see polyfit()) –

      • +

    • points (see polyfit())

    • deg (int) – Degree of the poly (e.g. 3 for cubic).

    @@ -124,11 +125,11 @@

    pwtools.num.vander
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.num.vlinspace — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,9 +102,9 @@

    pwtools.num.vlinspace
    Parameters:
      -

    • a (1d arrays) –

      • -

    • b (1d arrays) –

      • -

    • num (int) –

      • +

    • a (1d arrays)

      • +

    • b (1d arrays)

      • +

    • num (int)

    Return type:
    @@ -122,11 +123,11 @@

    pwtools.num.vlinspace
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.AWK — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -117,11 +118,11 @@

    pwtools.parse.AWK
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Ang — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.parse.Ang
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Angstrom — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.parse.Angstrom
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Bohr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.parse.Bohr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.apply_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.parse.CifFile.apply_units
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.assert_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -112,11 +113,11 @@

    pwtools.parse.CifFile.assert_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.assert_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.parse.CifFile.assert_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.assert_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.parse.CifFile.assert_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.assert_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.parse.CifFile.assert_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.check_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.parse.CifFile.check_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.check_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.parse.CifFile.check_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.cif_clear_atom_symbol — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.parse.CifFile.cif_clear_atom_symbol
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.cif_str2float — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.parse.CifFile.cif_str2float
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.default_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.parse.CifFile.default_units
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.dump — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.parse.CifFile.dump
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.get_cont — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.CifFile.get_cont
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.get_coords — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.CifFile.get_coords
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.get_coords_frac — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.CifFile.get_coords_frac
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.get_cryst_const — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.CifFile.get_cryst_const
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.get_return_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.CifFile.get_return_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.get_struct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.CifFile.get_struct
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.get_symbols — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CifFile.get_symbols
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.CifFile
    Parameters:
      -

    • filename (name of the input file) –

      • +

    • filename (name of the input file)

    • block (data block name (i.e. 'data_foo' in the Cif file -> 'foo') – here). If None then the first data block in the file is used.

    @@ -230,11 +231,11 @@

    pwtools.parse.CifFile
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.init_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CifFile.init_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.is_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CifFile.is_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.is_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.CifFile.is_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.load — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CifFile.load
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.parse — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.CifFile.parse
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.raw_return — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.CifFile.raw_return
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.raw_slice_get — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CifFile.raw_slice_get
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.set_all — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CifFile.set_all
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.CifFile.set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.try_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.CifFile.try_set_attr
    Parameters:
    -

    attr (string) –

    +

    attr (string)

    @@ -121,11 +122,11 @@

    pwtools.parse.CifFile.try_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.try_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CifFile.try_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CifFile.update_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CifFile.update_units
    Parameters:
    -

    units (dict, {'length': 5, 'energy': 30, ...}) –

    +

    units (dict, {'length': 5, 'energy': 30, ...})

    @@ -117,11 +118,11 @@

    pwtools.parse.CifFile.update_units
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.apply_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kDcdMDOutputFile.apply_units
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.assert_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kDcdMDOutputFile.assert_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.assert_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.parse.Cp2kDcdMDOutputFile.assert_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.assert_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kDcdMDOutputFile.assert_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.assert_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.Cp2kDcdMDOutputFile.assert_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.check_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kDcdMDOutputFile.check_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.check_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.Cp2kDcdMDOutputFile.check_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.default_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kDcdMDOutputFile.default_units
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.dump — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.parse.Cp2kDcdMDOutputFile.dump
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.get_cell — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    pwtools.parse.Cp2kDcdMDOutputFile.get_cell
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.get_cont — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    pwtools.parse.Cp2kDcdMDOutputFile.get_cont
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.get_coords — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    pwtools.parse.Cp2kDcdMDOutputFile.get_coords
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.get_cryst_const — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kDcdMDOutputFile.get_cryst_const
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.get_econst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kDcdMDOutputFile.get_econst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.get_ekin — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kDcdMDOutputFile.get_ekin
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.get_etot — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kDcdMDOutputFile.get_etot
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.get_forces — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.get_natoms — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.get_nstep — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.get_return_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.get_stress — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.get_struct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.get_symbols — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.get_temperature — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.get_timestep — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.get_traj — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.get_velocity — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.get_volume — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.init_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.raw_return — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.raw_slice_get — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.set_all — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.timeaxis — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.try_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kDcdMDOutputFile.try_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.apply_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.assert_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.assert_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.assert_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.assert_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.check_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.check_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.default_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.dump — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.get_cell — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.get_cont — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.get_coords — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.get_econst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.get_ekin — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.get_etot — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.get_forces — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.get_natoms — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.get_return_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.get_stress — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.get_struct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.get_symbols — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.get_temperature — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.get_timestep — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.get_traj — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.get_velocity — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.get_volume — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.init_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.is_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.is_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.load — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.set_all — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.timeaxis — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.try_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    Parameters:
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.try_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kMDOutputFile.update_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.apply_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.assert_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.assert_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.assert_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.assert_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.check_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.check_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.default_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.dump — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.get_cell — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.get_cont — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.get_coords — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.get_econst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.get_ekin — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.get_etot — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.get_forces — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.get_natoms — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.get_return_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.get_stress — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.get_struct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.get_symbols — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.Cp2kRelaxOutputFile.get_symbols
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.get_temperature — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kRelaxOutputFile.get_temperature
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.get_timestep — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kRelaxOutputFile.get_timestep
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.get_traj — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kRelaxOutputFile.get_traj
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.get_velocity — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.get_volume — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kRelaxOutputFile.get_volume
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kRelaxOutputFile
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.init_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kRelaxOutputFile.init_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.is_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kRelaxOutputFile.is_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.is_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.load — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kRelaxOutputFile.load
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.raw_return — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.raw_slice_get — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.set_all — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.timeaxis — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.try_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    Parameters:
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.try_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kRelaxOutputFile.update_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    +

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    pwtools.parse.Cp2kRelaxOutputFile.update_units
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.apply_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.assert_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.assert_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.assert_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.assert_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.check_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.check_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.default_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.dump — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kSCFOutputFile.dump
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.get_cont — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kSCFOutputFile.get_cont
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.get_etot — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.get_forces — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.get_natoms — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.get_return_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.get_stress — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.get_struct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.get_symbols — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.init_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.is_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.is_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.load — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.parse — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kSCFOutputFile.parse
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.raw_return — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kSCFOutputFile.raw_return
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.raw_slice_get — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kSCFOutputFile.raw_slice_get
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.set_all — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.Cp2kSCFOutputFile.set_all
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kSCFOutputFile.set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.try_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    Parameters:
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    @@ -121,11 +122,11 @@

    pwtools.parse.Cp2kSCFOutputFile.try_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.try_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Cp2kSCFOutputFile.update_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.Cp2kSCFOutputFile.update_units
    Parameters:
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    units (dict, {'length': 5, 'energy': 30, ...}) –

    +

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    pwtools.parse.Cp2kSCFOutputFile.update_units
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.apply_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CpmdMDOutputFile.apply_units
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.assert_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CpmdMDOutputFile.assert_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.assert_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CpmdMDOutputFile.assert_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.assert_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.assert_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CpmdMDOutputFile.assert_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.check_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.check_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.default_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_cell — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_cont — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CpmdMDOutputFile.get_cont
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_coords — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_coords_frac — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_econst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_ekin — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_ekin_cell — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_ekin_elec — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_ekinc — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_ekinh — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_etot — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CpmdMDOutputFile.get_etot
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_forces — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CpmdMDOutputFile.get_forces
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_natoms — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CpmdMDOutputFile.get_natoms
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_nkpoints — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CpmdMDOutputFile.get_nkpoints
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_nstep_scf — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CpmdMDOutputFile.get_nstep_scf
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_return_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CpmdMDOutputFile.get_return_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_scf_converged — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_stress — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CpmdMDOutputFile.get_stress
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_struct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CpmdMDOutputFile.get_struct
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_symbols — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_temperature — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_temperature_cell — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CpmdMDOutputFile.get_temperature_cell
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_timestep — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_traj — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.get_velocity — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    Parameters:
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.init_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.is_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CpmdMDOutputFile.is_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.is_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.load — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CpmdMDOutputFile.load
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.parse — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CpmdMDOutputFile.parse
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.raw_return — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CpmdMDOutputFile.raw_return
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.raw_slice_get — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.set_all — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.CpmdMDOutputFile.set_all
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.timeaxis — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.try_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    Parameters:
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    attr (string) –

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    pwtools.parse.CpmdMDOutputFile.try_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.try_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdMDOutputFile.update_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    units (dict, {'length': 5, 'energy': 30, ...}) –

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    pwtools.parse.CpmdMDOutputFile.update_units
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.apply_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.assert_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.assert_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.assert_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.assert_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.check_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.check_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.default_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.dump — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.get_cell — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.get_cont — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.get_coords_frac — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.get_etot — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.get_forces — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.get_natoms — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.get_nkpoints — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.get_nstep_scf — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.get_return_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.get_scf_converged — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.get_stress — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.get_struct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.get_symbols — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.init_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.is_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.is_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.load — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.parse — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.raw_return — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.raw_slice_get — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.set_all — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.try_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.try_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.CpmdSCFOutputFile.update_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.DcdOutputFile.get_cell — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.DcdOutputFile.get_coords — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.DcdOutputFile.get_cryst_const — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.DcdOutputFile.get_natoms — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.DcdOutputFile.get_nstep — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.DcdOutputFile.get_volume — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.DcdOutputFile — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Ha — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.apply_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.assert_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.assert_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.assert_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.assert_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.get_coords — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.get_coords_frac — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.get_cryst_const — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.get_ekin — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.get_etot — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.get_forces — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.get_natoms — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.get_nstep — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.get_return_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.get_stress — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.get_struct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.get_symbols — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.get_temperature — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.get_timestep — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.get_traj — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.get_velocity — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.get_volume — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.raw_slice_get — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.set_all — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.timeaxis — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.try_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsDcdMDOutputFile.update_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.apply_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.assert_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.assert_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.assert_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.assert_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.check_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.default_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.get_cell — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.get_cont — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.get_coords_frac — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.get_cryst_const — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.get_ekin — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.get_etot — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.get_forces — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.get_natoms — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.get_return_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.get_stress — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.get_struct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.get_symbols — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.get_temperature — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.get_timestep — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.get_traj — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.get_velocity — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.init_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.is_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.load — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.parse — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.raw_return — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.parse.LammpsTextMDOutputFile.raw_return
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.raw_slice_get — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.parse.LammpsTextMDOutputFile.raw_slice_get
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.set_all — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.parse.LammpsTextMDOutputFile.set_all
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.parse.LammpsTextMDOutputFile.set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.timeaxis — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    pwtools.parse.LammpsTextMDOutputFile.timeaxis
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.try_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.parse.LammpsTextMDOutputFile.try_set_attr
    Parameters:
    -

    attr (string) –

    +

    attr (string)

    @@ -121,11 +122,11 @@

    pwtools.parse.LammpsTextMDOutputFile.try_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.try_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.parse.LammpsTextMDOutputFile.try_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.LammpsTextMDOutputFile.update_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.parse.LammpsTextMDOutputFile.update_unitsunits remain at the default (1.0), see self._default_units.

    Parameters:
    -

    units (dict, {'length': 5, 'energy': 30, ...}) –

    +

    units (dict, {'length': 5, 'energy': 30, ...})

    @@ -117,11 +118,11 @@

    pwtools.parse.LammpsTextMDOutputFile.update_units
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.apply_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

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    - +
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    pwtools.parse.PDBFile.apply_units
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.assert_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.parse.PDBFile.assert_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.assert_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.parse.PDBFile.assert_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.assert_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    Related Topics

    - +
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    pwtools.parse.PDBFile.assert_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.assert_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    Related Topics

    - +
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    pwtools.parse.PDBFile.assert_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.check_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.parse.PDBFile.check_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.check_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    - +
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    pwtools.parse.PDBFile.check_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.default_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

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    - +
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    pwtools.parse.PDBFile.default_units
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.dump — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.PDBFile.dump
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.get_cont — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.PDBFile.get_cont
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.get_coords — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.PDBFile.get_coords
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.get_cryst_const — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.PDBFile.get_cryst_const
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.get_return_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.PDBFile.get_return_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.get_struct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.PDBFile.get_struct
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.get_symbols — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.PDBFile.get_symbols
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.PDBFile
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.init_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.PDBFile.init_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.is_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.PDBFile.is_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.is_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.PDBFile.is_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.load — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.PDBFile.load
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.parse — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.PDBFile.parse
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.raw_return — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    Related Topics

    - +
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    pwtools.parse.PDBFile.raw_return
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.raw_slice_get — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    Related Topics

    - +
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    pwtools.parse.PDBFile.raw_slice_get
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.set_all — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
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    pwtools.parse.PDBFile.set_all
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    Related Topics

    - +
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    pwtools.parse.PDBFile.set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.try_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

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    Related Topics

    - +
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    pwtools.parse.PDBFile.try_set_attr
    Parameters:
    -

    attr (string) –

    +

    attr (string)

    @@ -121,11 +122,11 @@

    pwtools.parse.PDBFile.try_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.try_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    Related Topics

    - +
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    pwtools.parse.PDBFile.try_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PDBFile.update_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    Related Topics

    - +
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    pwtools.parse.PDBFile.update_units
    Parameters:
    -

    units (dict, {'length': 5, 'energy': 30, ...}) –

    +

    units (dict, {'length': 5, 'energy': 30, ...})

    @@ -117,11 +118,11 @@

    pwtools.parse.PDBFile.update_units
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwMDOutputFile.apply_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    Related Topics

    - +
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    pwtools.parse.PwMDOutputFile.apply_units
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwMDOutputFile.assert_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    Related Topics

    - +
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    pwtools.parse.PwMDOutputFile.assert_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwMDOutputFile.assert_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    Related Topics

    - +
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    pwtools.parse.PwMDOutputFile.assert_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwMDOutputFile.assert_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    Related Topics

    - +
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    pwtools.parse.PwMDOutputFile.assert_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwMDOutputFile.assert_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - +
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    pwtools.parse.PwMDOutputFile.assert_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwMDOutputFile.check_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.PwMDOutputFile.check_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwMDOutputFile.check_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    pwtools.parse.PwMDOutputFile.check_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwMDOutputFile.default_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools

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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwMDOutputFile.dump — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwMDOutputFile.get_alat — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwMDOutputFile.get_cell_unit — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwMDOutputFile.get_cont — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwMDOutputFile.get_coords_unit — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwMDOutputFile.try_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwSCFOutputFile.assert_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwSCFOutputFile.assert_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwSCFOutputFile.check_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwSCFOutputFile.dump — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwSCFOutputFile.get_return_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.apply_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.assert_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.assert_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.check_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.check_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.default_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.get_alat — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.get_cell — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.get_cell_unit — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.get_cont — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.get_coords — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.get_econst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.PwVCMDOutputFile.get_econst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.get_ekin — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.get_etot — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.get_forces — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.get_natoms — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.get_nkpoints — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.get_nstep_scf — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.get_return_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.get_scf_converged — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.PwVCMDOutputFile.get_scf_converged
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.get_stress — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.PwVCMDOutputFile.get_stress
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.get_struct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.PwVCMDOutputFile.get_struct
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.get_symbols — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.get_temperature — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.get_timestep — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.get_traj — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.init_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.is_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.is_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.load — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.parse — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.raw_return — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.raw_slice_get — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.set_all — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.timeaxis — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.try_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    Parameters:
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    pwtools.parse.PwVCMDOutputFile.try_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.try_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.PwVCMDOutputFile.update_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    units (dict, {'length': 5, 'energy': 30, ...}) –

    +

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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.Ry — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.apply_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.assert_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.StructureFileParser.assert_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.assert_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.assert_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.StructureFileParser.assert_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.assert_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.check_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.StructureFileParser.check_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.check_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.StructureFileParser.check_set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.default_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.dump — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.get_cont — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.get_return_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.StructureFileParser.get_return_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.get_struct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.init_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.StructureFileParser.init_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.is_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.StructureFileParser.is_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.is_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.load — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.parse — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.raw_return — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.StructureFileParser.raw_return
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.raw_slice_get — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.StructureFileParser.raw_slice_get
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.set_all — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.StructureFileParser.set_attr_lst
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.try_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    Parameters:
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    attr (string) –

    +

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    @@ -121,11 +122,11 @@

    pwtools.parse.StructureFileParser.try_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.try_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.StructureFileParser.update_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    Parameters:
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    units (dict, {'length': 5, 'energy': 30, ...}) –

    +

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    @@ -117,11 +118,11 @@

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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.apply_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.assert_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.assert_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.assert_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.assert_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.check_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.check_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.default_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.dump — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.get_cont — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.get_return_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.get_struct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.get_traj — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.init_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.is_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.TrajectoryFileParser.is_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.is_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.load — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.parse — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.raw_return — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.raw_slice_get — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.set_all — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.parse.TrajectoryFileParser.set_all
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.timeaxis — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.try_set_attr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    Parameters:
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    attr (string) –

    +

    attr (string)

    @@ -121,11 +122,11 @@

    pwtools.parse.TrajectoryFileParser.try_set_attr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.try_set_attr_lst — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.TrajectoryFileParser.update_units — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    +

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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.arr1d_from_txt — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.arr2d_from_txt — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.axis_lens — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.eV — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.float_from_txt — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.fs — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    @@ -109,11 +110,11 @@

    pwtools.parse.fs
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.int_from_txt — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.parse.int_from_txt
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.nstep_from_txt — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.parse.nstep_from_txt
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.pi — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.parse.pi
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.ps — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.parse.ps
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.thart — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.parse.thart
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.parse.traj_from_txt — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -113,8 +114,8 @@

    pwtools.parse.traj_from_txt
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.pwscf.EPS — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -95,9 +96,9 @@

    Quick search

    pwtools.pwscf.EPS

    -pwtools.pwscf.EPS = 2.220446049250313e-16
    -

    Double-precision floating-point number type, compatible with Python float -and C double.

    +pwtools.pwscf.EPS = np.float64(2.220446049250313e-16) +

    Double-precision floating-point number type, compatible with Python +float and C double.

    Character code:

    'd'

    @@ -105,11 +106,8 @@

    pwtools.pwscf.EPSCanonical name:

    numpy.double

    -
    Alias:
    -

    numpy.float_

    -
    -
    Alias on this platform (Linux x86_64):
    -

    numpy.float64: 64-bit precision floating-point number type: sign bit, 11 bits exponent, 52 bits mantissa.

    +
    Alias on this platform (Linux x86_64):
    +

    numpy.float64: 64-bit precision floating-point number type: sign bit, 11 bits exponent, 52 bits mantissa.

    @@ -124,11 +122,11 @@

    pwtools.pwscf.EPS
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.pwscf.atpos_str — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -95,7 +96,7 @@

    Quick search

    pwtools.pwscf.atpos_str

    -pwtools.pwscf.atpos_str(symbols, coords, fmt='%.16e', zero_eps=None, eps=2.220446049250313e-16, delim='    ')[source]
    +pwtools.pwscf.atpos_str(symbols, coords, fmt='%.16e', zero_eps=None, eps=np.float64(2.220446049250313e-16), delim='    ')[source]

    Convenience function to make a string for the ATOMIC_POSITIONS section of a pw.x input file.

    @@ -132,11 +133,11 @@

    pwtools.pwscf.atpos_str
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.pwscf.atpos_str_fast — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -132,11 +133,11 @@

    pwtools.pwscf.atpos_str_fast
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.pwscf.atspec_str — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,9 +102,9 @@

    pwtools.pwscf.atspec_str
    Parameters:
      -

    • symbols (sequence of strings with atom symbols, (natoms,)) –

      • -

    • masses (sequence of floats (natoms,) w/ atom masses) –

      • -

    • pseudos (sequence of strings (natoms,) w/ pseudopotential file names) –

      • +

    • symbols (sequence of strings with atom symbols, (natoms,))

      • +

    • masses (sequence of floats (natoms,) w/ atom masses)

      • +

    • pseudos (sequence of strings (natoms,) w/ pseudopotential file names)

    Return type:
    @@ -128,11 +129,11 @@

    pwtools.pwscf.atspec_str
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.pwscf.bool2str — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.pwscf.bool2str
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.pwscf.ibrav2cell — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -147,11 +148,11 @@

    pwtools.pwscf.ibrav2cell
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.pwscf.kpoints_str — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.pwscf.kpoints_str
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.pwscf.kpoints_str_pwin — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,8 +102,8 @@

    pwtools.pwscf.kpoints_str_pwin
    Parameters:
      -

    • lst (sequence (3,)) –

      • -

    • shift (sequence (3,), optional) –

      • +

    • lst (sequence (3,))

      • +

    • shift (sequence (3,), optional)

    @@ -118,11 +119,11 @@

    pwtools.pwscf.kpoints_str_pwin
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.pwscf.kpoints_str_pwin_full — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -100,8 +101,8 @@

    pwtools.pwscf.kpoints_str_pwin_full
    Parameters:
      -

    • lst (sequence (3,)) –

      • -

    • shift (sequence (3,), optional) –

      • +

    • lst (sequence (3,))

      • +

    • shift (sequence (3,), optional)

    • gamma (bool, optional) – If lst == [1,1,1] then return “K_POINTS gamma”, else “K_POINTS automatic <newline> 1 1 1 <shift>”.

    @@ -119,11 +120,11 @@

    pwtools.pwscf.kpoints_str_pwin_full
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.pwscf.kpointstr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.pwscf.kpointstr
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.pwscf.kpointstr_pwin — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,8 +102,8 @@

    pwtools.pwscf.kpointstr_pwin
    Parameters:
      -

    • lst (sequence (3,)) –

      • -

    • shift (sequence (3,), optional) –

      • +

    • lst (sequence (3,))

      • +

    • shift (sequence (3,), optional)

    @@ -118,11 +119,11 @@

    pwtools.pwscf.kpointstr_pwin
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.pwscf.kpointstr_pwin2 — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -100,8 +101,8 @@

    pwtools.pwscf.kpointstr_pwin2
    Parameters:
      -

    • lst (sequence (3,)) –

      • -

    • shift (sequence (3,), optional) –

      • +

    • lst (sequence (3,))

      • +

    • shift (sequence (3,), optional)

    • gamma (bool, optional) – If lst == [1,1,1] then return “K_POINTS gamma”, else “K_POINTS automatic <newline> 1 1 1 <shift>”.

    @@ -119,11 +120,11 @@

    pwtools.pwscf.kpointstr_pwin2
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.pwscf.read_all_dyn — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -105,7 +106,7 @@

    pwtools.pwscf.read_all_dynbase='ph.dyn')

    -

  • natoms (int) –

    • +

  • natoms (int)

  • base (str) – Basename of the dyn files.

    • @@ -128,11 +129,11 @@

    pwtools.pwscf.read_all_dyn
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.pwscf.read_dyn — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -128,11 +129,11 @@

    pwtools.pwscf.read_dyn
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.pwscf.read_dynmat — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -104,7 +105,7 @@

    pwtools.pwscf.read_dynmatParameters:
    - + @@ -147,11 +148,11 @@

    pwtools.pwscf.read_dynmat_ir_raman
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.pwscf.read_dynmat_out — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.pwscf.read_dynmat_out
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.pwscf.read_matdyn_freq — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -113,7 +114,7 @@

    pwtools.pwscf.read_matdyn_freq
    Parameters:
    -

    filename (file with k-points and phonon frequencies) –

    +

    filename (file with k-points and phonon frequencies)

    Returns:

     - + @@ -169,11 +170,11 @@

    pwtools.pwscf.read_matdyn_modes
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.pydos.direct_pdos — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.pydos.direct_pdos
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.pydos.fvacf — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -160,11 +161,11 @@

    pwtools.pydos.fvacf
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.pydos.pdos — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -103,9 +104,9 @@

    pwtools.pydos.pdosParameters:
    - + @@ -131,11 +132,11 @@

    pwtools.pydos.pyvacf
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.pydos.vacf_pdos — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.pydos.vacf_pdos
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.random.RandomStructure.get_random_cryst_const — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -122,11 +123,11 @@

    pwtools.random.RandomStructure.get_random_cryst_const
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.random.RandomStructure.get_random_struct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -107,7 +108,7 @@

    pwtools.random.RandomStructure.get_random_struct
    Parameters:
    -

    fail (bool, optional) –

    +

    fail (bool, optional)

    Return type:

    Structure

    @@ -128,11 +129,11 @@

    pwtools.random.RandomStructure.get_random_struct
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.random.RandomStructure — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -161,11 +162,11 @@

    pwtools.random.RandomStructure
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.random.RandomStructureFail — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -116,11 +117,11 @@

    pwtools.random.RandomStructureFail
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.random.pi — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.random.pi
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.random.random_struct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.random.random_struct
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.core.JAX_MODE — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -112,11 +113,11 @@

    pwtools.rbf.core.JAX_MODE
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.core.Rbf.deriv — pwtools documentation - + - + @@ -20,8 +20,9 @@ + + -
    @@ -30,7 +31,7 @@

    pwtools

    @@ -77,7 +78,7 @@

    Related Topics

    - +
    @@ -117,7 +118,7 @@

    pwtools.rbf.core.Rbf.deriv
    Parameters:
    -

    points (2d array (L,N) or (N,)) –

    +

    points (2d array (L,N) or (N,))

    Returns:

    Each row holds the gradient vector \(\partial f/\partial\mathbf x_i\) @@ -151,11 +152,11 @@

    pwtools.rbf.core.Rbf.deriv
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.core.Rbf.deriv_jax — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -115,7 +116,7 @@

    pwtools.rbf.core.Rbf.deriv_jax
    Parameters:
    -

    points (2d array (L,N) or (N,)) –

    +

    points (2d array (L,N) or (N,))

    Returns:

    grads

    @@ -140,11 +141,11 @@

    pwtools.rbf.core.Rbf.deriv_jax
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.core.Rbf.fit — pwtools documentation - + - + @@ -20,8 +20,9 @@ + + -
    @@ -30,7 +31,7 @@

    pwtools

    @@ -77,7 +78,7 @@

    Related Topics

    - +
    @@ -116,7 +117,7 @@

    pwtools.rbf.core.Rbf.fitself.r = Noneleast squares solver

    Use scipy.linalg.lstsq(). Numerically more stable than +

    self.r = Noneleast squares solver

    Use scipy.linalg.lstsq(). Numerically more stable than direct solver w/o regularization. Will mostly be the same as the interpolation result, but will not go thru all points for very noisy data. May create small noise in solution (plot fit @@ -136,11 +137,11 @@

    pwtools.rbf.core.Rbf.fit
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.core.Rbf.fit_error — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.rbf.core.Rbf.fit_error
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.core.Rbf.get_distsq — pwtools documentation - + - + @@ -20,8 +20,9 @@ + + -
    @@ -30,7 +31,7 @@

    pwtools

    @@ -77,7 +78,7 @@

    Related Topics

    - +
    @@ -131,11 +132,11 @@

    pwtools.rbf.core.Rbf.get_distsq
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.core.Rbf.get_params — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.rbf.core.Rbf.get_params
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.core.Rbf — pwtools documentation - + - + @@ -20,8 +20,9 @@ + + -
    @@ -30,7 +31,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -245,11 +246,11 @@

    pwtools.rbf.core.Rbf
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.core.Rbf.predict — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -101,7 +102,7 @@

    pwtools.rbf.core.Rbf.predict
    Parameters:
    -

    points (2d array (L,N) or (N,)) –

    +

    points (2d array (L,N) or (N,))

    Returns:

    vals

    @@ -122,11 +123,11 @@

    pwtools.rbf.core.Rbf.predict
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.core._np_distsq — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -123,11 +124,11 @@

    pwtools.rbf.core._np_distsq
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.core.estimate_p — pwtools documentation - + - + @@ -20,8 +20,9 @@ + + -
    @@ -30,7 +31,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -120,11 +121,11 @@

    pwtools.rbf.core.estimate_p
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.core.euclidean_dists — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.rbf.core.euclidean_dists
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.core.jit — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.rbf.core.jit
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.core.rbf_dct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -123,11 +124,11 @@

    pwtools.rbf.core.rbf_dct
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.core.rbf_gauss — pwtools documentation - + - + @@ -20,8 +20,9 @@ + + -
    @@ -30,7 +31,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -119,11 +120,11 @@

    pwtools.rbf.core.rbf_gauss
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.core.rbf_inv_multi — pwtools documentation - + - + @@ -20,8 +20,9 @@ + + -
    @@ -30,7 +31,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -119,11 +120,11 @@

    pwtools.rbf.core.rbf_inv_multi
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.core.rbf_multi — pwtools documentation - + - + @@ -20,8 +20,9 @@ + + -
    @@ -30,7 +31,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -119,11 +120,11 @@

    pwtools.rbf.core.rbf_multi
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.core.squared_dists — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -108,11 +109,11 @@

    pwtools.rbf.core.squared_dists
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.hyperopt.FitError.cv — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -136,11 +137,11 @@

    pwtools.rbf.hyperopt.FitError.cv
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.hyperopt.FitError.err_cv — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.rbf.hyperopt.FitError.err_cv
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.hyperopt.FitError.err_direct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -114,11 +115,11 @@

    pwtools.rbf.hyperopt.FitError.err_direct
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.hyperopt.FitError — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -130,16 +131,16 @@

    pwtools.rbf.hyperopt.FitError
    Parameters:
    @@ -177,11 +178,11 @@

    pwtools.rbf.hyperopt.FitError
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.hyperopt.RepeatedKFold — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -119,11 +120,11 @@

    pwtools.rbf.hyperopt.RepeatedKFold
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.rbf.hyperopt.fit_opt — pwtools documentation - + - + @@ -20,8 +20,9 @@ + + -
    @@ -30,7 +31,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -109,9 +110,9 @@

    pwtools.rbf.hyperopt.fit_optRbf

  • values – see Rbf

  • method (str) –

  • what (str) –

    • - + @@ -117,11 +118,11 @@

    pwtools.regex.float_re
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.signal.FIRFilter — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -215,8 +216,8 @@

    pwtools.signal.FIRFilter
    Parameters:
      -

    • x (1d array) –

      • -

    • axis (int) –

      • +

    • x (1d array)

      • +

    • axis (int)

    @@ -239,11 +240,11 @@

    pwtools.signal.FIRFilter
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.signal.acorr — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -111,7 +112,7 @@

    pwtools.signal.acorr
    Parameters:
    - + @@ -99,7 +100,7 @@

    pwtools.signal.cauchy pwtools.signal.cauchy(M, std=1.0, sym=True)

    Lorentz window (same as Cauchy function). Function skeleton stolen from -scipy.signal.gaussian().

    +scipy.signal.windows.gaussian().

    The Lorentz function is

    \[L(x) = \frac{\Gamma}{(x-x_0)^2 + \Gamma^2}\]
    @@ -113,7 +114,7 @@

    pwtools.signal.cauchy

    • M (int) – number of points

    • std (float) – spread parameter \(\Gamma\)

      • -

    • sym (bool) –

      • +

    • sym (bool)

    Returns:
    @@ -135,11 +136,11 @@

    pwtools.signal.cauchy
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.signal.dft — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -100,8 +101,8 @@

    pwtools.signal.dft
    Parameters:
      -

    • a (numpy 1d array) –

      • -

    • method (string, {'matmul', 'loop'}) –

      • +

    • a (numpy 1d array)

      • +

    • method (string, {'matmul', 'loop'})

    Return type:
    @@ -168,11 +169,11 @@

    pwtools.signal.dft
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.signal.ezfft — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -100,7 +101,7 @@

    pwtools.signal.ezfft
    Parameters:
      -

    • y (1d array to fft) –

      • +

    • y (1d array to fft)

    • dt (float) – time step

    @@ -127,11 +128,11 @@

    pwtools.signal.ezfft
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.signal.fft_1d_loop — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -115,11 +116,11 @@

    pwtools.signal.fft_1d_loop
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.signal.fftsample — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -176,11 +177,11 @@

    pwtools.signal.fftsample
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.signal.find_peaks — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -146,11 +147,11 @@

    pwtools.signal.find_peaks
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.signal.gauss — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -100,7 +101,7 @@

    pwtools.signal.gauss
    Parameters:
    - + @@ -99,7 +100,7 @@

    pwtools.signal.lorentz pwtools.signal.lorentz(M, std=1.0, sym=True)[source]

    Lorentz window (same as Cauchy function). Function skeleton stolen from -scipy.signal.gaussian().

    +scipy.signal.windows.gaussian().

    The Lorentz function is

    \[L(x) = \frac{\Gamma}{(x-x_0)^2 + \Gamma^2}\]
    @@ -113,7 +114,7 @@

    pwtools.signal.lorentz

    • M (int) – number of points

    • std (float) – spread parameter \(\Gamma\)

      • -

    • sym (bool) –

      • +

    • sym (bool)

    Returns:
    @@ -135,11 +136,11 @@

    pwtools.signal.lorentz
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.signal.mirror — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.signal.mirror
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.signal.odd — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,7 +102,7 @@

    pwtools.signal.odd
    Parameters:
      -

    • n (int) –

      • +

    • n (int)

    • add (int) – number to add if n is even, +1 or -1

    @@ -118,11 +119,11 @@

    pwtools.signal.odd
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.signal.pad_zeros — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,17 +102,17 @@

    pwtools.signal.pad_zeros
    Parameters:
      -

    • arr (nd array) –

      • -

    • axis (the axis along which to pad) –

      • +

    • arr (nd array)

      • +

    • axis (the axis along which to pad)

    • where (string {'end', 'start'}, pad at the end ("append to array") or) – start (“prepend to array”) of axis

    • nadd (Use only one of) – of an 1d array)

      • -

    • upto (pad until arr.shape[axis] == upto) –

      • +

    • upto (pad until arr.shape[axis] == upto)

    • tonext (bool, pad up to the next power of two (pad so that the padded) – array has a length of power of two)

    • tonext_min (int, when using tonext, pad the array to the next possible) – power of two for which the resulting array length along axis is at least tonext_min; the default is tonext_min = arr.shape[axis]

      • -

    • nadd –

      • -

    • upto –

      • -

    • tonext. –

      • +

    • nadd

      • +

    • upto

      • +

    • tonext.

    Return type:
    @@ -160,11 +161,11 @@

    pwtools.signal.pad_zeros
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.signal.scale — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,7 +102,7 @@

    pwtools.signal.scale
    Parameters:
      -

    • x (array_like) –

      • +

    • x (array_like)

    • copy (bool) – copy x before scaling

    @@ -121,11 +122,11 @@

    pwtools.signal.scale
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.signal.smooth — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -136,35 +137,37 @@

    pwtools.signal.smooth

    Examples

    -
    >>> from pwtools.signal import welch
+
    >>> from pwtools.signal import welch, smooth
 >>> from numpy.random import rand
+>>> from scipy.signal.windows import hann, gaussian
+>>> from scipy.signal import convolve
 >>> x = linspace(0,2*pi,500); a=cos(x)+rand(500)
 >>> plot(a, color='0.7')
->>> k=scipy.signal.hann(21)
->>> plot(signal.smooth(a,k), 'r', label='hann')
->>> k=scipy.signal.gaussian(21, 3)
->>> plot(signal.smooth(a,k), 'g', label='gauss')
+>>> k=hann(21)
+>>> plot(smooth(a,k), 'r', label='hann')
+>>> k=gaussian(21, 3)
+>>> plot(smooth(a,k), 'g', label='gauss')
 >>> k=welch(21)
->>> plot(signal.smooth(a,k), 'y', label='welch')
+>>> plot(smooth(a,k), 'y', label='welch')
 >>> legend()
 >>> # odd kernel [0,1,0] reproduces data exactly, i.e. convolution with
 >>> # delta peak
 >>> figure(); title('smooth with delta [0,1,0]')
 >>> x=linspace(0,2*pi,15); k=scipy.signal.hann(3)
 >>> plot(cos(x))
->>> plot(signal.smooth(cos(x),k), 'r')
+>>> plot(smooth(cos(x),k), 'r')
 >>> legend()
 >>> # edge effects with normal convolution
 >>> figure(); title('edge effects')
->>> x=rand(20)+10; k=scipy.signal.hann(11);
->>> plot(x); plot(signal.smooth(x,k),label="smooth");
->>> plot(scipy.signal.convolve(x,k/k.sum(),'same'), label='convolve')
+>>> x=rand(20)+10; k=hann(11);
+>>> plot(x); plot(smooth(x,k),label="smooth");
+>>> plot(convolve(x,k/k.sum(),'same'), label='convolve')
 >>> legend()
 >>> # edge effect methods
 >>> figure(); title('edge effect methods')
->>> x=rand(20)+10; k=scipy.signal.hann(20);
->>> plot(x); plot(signal.smooth(x,k,edge='m'),label="edge='m'");
->>> plot(signal.smooth(x,k,edge='c'),label="edge='c'");
+>>> x=rand(20)+10; k=hann(20);
+>>> plot(x); plot(smooth(x,k,edge='m'),label="edge='m'");
+>>> plot(smooth(x,k,edge='c'),label="edge='c'");
 >>> legend()
 >>> # smooth a trajectory of atomic coordinates
 >>> figure(); title('trajectory')
@@ -172,8 +175,8 @@ 
    pwtools.signal.smooth>>> a = rand(500,2,3) # (nstep, natoms, 3)
 >>> a[:,0,:] += cos(x)[:,None]
 >>> a[:,1,:] += sin(x)[:,None]
->>> k=scipy.signal.hann(21)[:,None,None]
->>> y = signal.smooth(a,k)
+>>> k=hann(21)[:,None,None]
+>>> y = smooth(a,k)
 >>> plot(a[:,0,0], color='0.7'); plot(y[:,0,0],'b',
 ...                                   label='atom1 x')
 >>> plot(a[:,1,0], color='0.7'); plot(y[:,1,0],'r',
@@ -253,11 +256,11 @@ 
    pwtools.signal.smooth
    
   
    
     
    
-      ©2023, Steve Schmerler.
+      ©2023, Steve Schmerler.
       
       |
-      Powered by Sphinx 7.2.4
-      & Alabaster 0.7.13
+      Powered by Sphinx 7.3.7
+      & Alabaster 0.7.16
       
       |
       pwtools.signal.welch — pwtools  documentation
     
-    
+    
     
-    
+    
     
     
     
@@ -18,8 +18,9 @@
    
   
   
+
+  
   
-  
 
   
   
    
@@ -28,7 +29,7 @@
         
    
 
    pwtools
    
     
@@ -73,7 +74,7 @@ 
    Related Topics
    
   
 
 
    
-
+
 
         
    
       
    
@@ -97,7 +98,7 @@ 
    pwtools.signal.welch
 pwtools.signal.welch(M, sym=1)[source]
 
    Welch window. Function skeleton shamelessly stolen from
-scipy.signal.bartlett() and others.
    
+scipy.signal.windows.bartlett() and others.
    
 
    
 
 
@@ -110,11 +111,11 @@ 
    pwtools.signal.welch
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLEntry — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -173,11 +174,11 @@

    pwtools.sql.SQLEntry
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLiteDB.add_column — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -106,7 +107,7 @@

    pwtools.sql.SQLiteDB.add_column

    @@ -122,11 +123,11 @@

    pwtools.sql.SQLiteDB.add_column
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLiteDB.add_columns — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -104,7 +105,7 @@

    pwtools.sql.SQLiteDB.add_columnsParameters:
    @@ -127,11 +128,11 @@

    pwtools.sql.SQLiteDB.add_columns
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLiteDB.attach_column — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -109,7 +110,7 @@

    pwtools.sql.SQLiteDB.attach_columnfill_column(), default: start=1, extend=True, overwrite=False

    @@ -127,11 +128,11 @@

    pwtools.sql.SQLiteDB.attach_column
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLiteDB.commit — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.sql.SQLiteDB.commit
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLiteDB.create_table — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -104,7 +105,7 @@

    pwtools.sql.SQLiteDB.create_tableParameters:

    • header (list of lists/tuples) – [(colname1, sqltype1), (colname2, sqltype2), …]

      • -

    • table (str, optional) –

      • +

    • table (str, optional)

    @@ -120,11 +121,11 @@

    pwtools.sql.SQLiteDB.create_table
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLiteDB.execute — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.sql.SQLiteDB.execute
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLiteDB.executemany — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.sql.SQLiteDB.executemany
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLiteDB.executescript — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -113,11 +114,11 @@

    pwtools.sql.SQLiteDB.executescript
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLiteDB.fill_column — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -113,7 +114,7 @@

    pwtools.sql.SQLiteDB.fill_column
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLiteDB.finish — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.sql.SQLiteDB.finish
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLiteDB.get_array — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -113,11 +114,11 @@

    pwtools.sql.SQLiteDB.get_array
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLiteDB.get_array1d — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.sql.SQLiteDB.get_array1d
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLiteDB.get_dict — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -119,11 +120,11 @@

    pwtools.sql.SQLiteDB.get_dict
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLiteDB.get_header — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -101,7 +102,7 @@

    pwtools.sql.SQLiteDB.get_header
    Parameters:
    -

    table (str, optional) –

    +

    table (str, optional)

    Examples

    @@ -123,11 +124,11 @@

    pwtools.sql.SQLiteDB.get_header
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLiteDB.get_list1d — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -113,11 +114,11 @@

    pwtools.sql.SQLiteDB.get_list1d
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLiteDB.get_max_rowid — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -102,7 +103,7 @@

    pwtools.sql.SQLiteDB.get_max_rowid
    Parameters:
    -

    table (str, optional) –

    +

    table (str, optional)

    @@ -117,11 +118,11 @@

    pwtools.sql.SQLiteDB.get_max_rowid
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLiteDB.get_single — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.sql.SQLiteDB.get_single
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLiteDB.get_table — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.sql.SQLiteDB.get_table
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLiteDB.has_column — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -103,7 +104,7 @@

    pwtools.sql.SQLiteDB.has_columnParameters:

    • col (str) – column name in the database

      • -

    • table (str, optional) –

      • +

    • table (str, optional)

    @@ -119,11 +120,11 @@

    pwtools.sql.SQLiteDB.has_column
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLiteDB.has_table — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -111,11 +112,11 @@

    pwtools.sql.SQLiteDB.has_table
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLiteDB — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -251,11 +252,11 @@

    pwtools.sql.SQLiteDB
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.SQLiteDB.set_table — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -116,11 +117,11 @@

    pwtools.sql.SQLiteDB.set_table
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.find_sqltype — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -99,7 +100,7 @@

    pwtools.sql.find_sqltype
    Parameters:
    -

    val (any python type) –

    +

    val (any python type)

    Returns:

    sqltype – String with sql type which can be used to set up a sqlile table

    @@ -120,11 +121,11 @@

    pwtools.sql.find_sqltype
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.fix_sql_header — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.sql.fix_sql_header
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.fix_sqltype — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -100,7 +101,7 @@

    pwtools.sql.fix_sqltype
    Parameters:
    -

    sqltype (str) –

    +

    sqltype (str)

    Returns:

    st

    @@ -121,11 +122,11 @@

    pwtools.sql.fix_sqltype
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.get_test_db — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -109,11 +110,11 @@

    pwtools.sql.get_test_db
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.makedb — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -110,13 +111,13 @@

    pwtools.sql.makedb
    Parameters:
      -

    • lists (list of lists, see sql_matrix()) –

      • -

    • colnames (list of column names, see sql_matrix()) –

      • +

    • lists (list of lists, see sql_matrix())

      • +

    • colnames (list of column names, see sql_matrix())

    • table (str, optional) – String with table name. If None then we try to set a default name based on filename.

    • mode (str) – ‘w’: write new db, ‘a’: append

    • close (bool, optional) – Close cursor after db has been filled with values.

      • -

    • **kwds (passed to sql_matrix()) –

      • +

    • **kwds (passed to sql_matrix())

    Returns:
    @@ -146,11 +147,11 @@

    pwtools.sql.makedb
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.sql_column — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -104,7 +105,7 @@

    pwtools.sql.sql_columnParameters:
    - + @@ -119,11 +120,11 @@

    pwtools.sql.sql_column_old
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.sql.sql_matrix — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -110,7 +111,7 @@

    pwtools.sql.sql_matrix
    Parameters:
    - + @@ -110,11 +111,11 @@

    pwtools.symmetry.is_same_struct
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.symmetry.spglib2struct — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -122,11 +123,11 @@

    pwtools.symmetry.spglib2struct
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.symmetry.spglib_get_primitive — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -103,7 +104,7 @@

    pwtools.symmetry.spglib_get_primitive
    Parameters:
      -

    • struct (Structure) –

      • +

    • struct (Structure)

    • **kwds (keywords) – passed to spglib.find_primitive(), e.g. symprec and angle_tolerance last time I checked

    @@ -136,11 +137,11 @@

    pwtools.symmetry.spglib_get_primitive
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.symmetry.spglib_get_spacegroup — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -101,7 +102,7 @@

    pwtools.symmetry.spglib_get_spacegroup
    Parameters:
      -

    • struct (Structure) –

      • +

    • struct (Structure)

    • **kwds (keywords) – passed to spglib.get_spacegroup(), e.g. symprec and angle_tolerance last time I checked

    @@ -130,11 +131,11 @@

    pwtools.symmetry.spglib_get_spacegroup
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.symmetry.struct2spglib — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -110,11 +111,11 @@

    pwtools.symmetry.struct2spglib
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.Gibbs.calc_F — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -145,11 +146,11 @@

    pwtools.thermo.Gibbs.calc_F
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.Gibbs.calc_G — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -133,11 +134,11 @@

    pwtools.thermo.Gibbs.calc_G
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.Gibbs.calc_H — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

    Related Topics

    - +
    @@ -116,11 +117,11 @@

    pwtools.thermo.Gibbs.calc_H
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.Gibbs — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -73,7 +74,7 @@

    Related Topics

    - +
    @@ -381,11 +382,11 @@

    pwtools.thermo.Gibbs
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.Gibbs.set_fitfunc — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
    @@ -28,7 +29,7 @@

    pwtools

    @@ -75,7 +76,7 @@

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    pwtools.thermo.Gibbs.set_fitfunc
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.HarmonicThermo.cv — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.HarmonicThermo.evib — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.HarmonicThermo.fvib — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.thermo.HarmonicThermo.fvib
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.HarmonicThermo — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    Quick search

    pwtools.thermo.HarmonicThermo

    -class pwtools.thermo.HarmonicThermo(freq, dos, T=None, temp=None, skipfreq=False, eps=3.3306690738754696e-16, fixnan=False, nanfill=0.0, dosarea=None, integrator=<function trapz>, verbose=True)[source]
    +class pwtools.thermo.HarmonicThermo(freq, dos, T=None, temp=None, skipfreq=False, eps=np.float64(3.3306690738754696e-16), fixnan=False, nanfill=0.0, dosarea=None, integrator=<function trapezoid>, verbose=True)[source]

    Bases: object

    Calculate vibrational internal energy (Evib [eV]), free energy (Fvib [eV]), entropy (Svib [R,kb]) and isochoric heat capacity (Cv [R,kb]) in the harmonic approximation from a phonon density of states.

    -__init__(freq, dos, T=None, temp=None, skipfreq=False, eps=3.3306690738754696e-16, fixnan=False, nanfill=0.0, dosarea=None, integrator=<function trapz>, verbose=True)[source]
    +__init__(freq, dos, T=None, temp=None, skipfreq=False, eps=np.float64(3.3306690738754696e-16), fixnan=False, nanfill=0.0, dosarea=None, integrator=<function trapezoid>, verbose=True)[source]
    Parameters:
    - + @@ -111,11 +112,11 @@

    pwtools.thermo.HarmonicThermo.isochoric_heat_capacity
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.HarmonicThermo.svib — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.thermo.HarmonicThermo.svib
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.HarmonicThermo.vibrational_entropy — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.thermo.HarmonicThermo.vibrational_entropy
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.HarmonicThermo.vibrational_free_energy — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.thermo.HarmonicThermo.vibrational_free_energy
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.HarmonicThermo.vibrational_internal_energy — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.R — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.Ry_to_J — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.c0 — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.coth — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.debye_func — pwtools documentation - + - + @@ -20,8 +20,9 @@ + + -
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    pwtools.thermo.debye_func
    Parameters:
      -

    • x (float or 1d array) –

      • +

    • x (float or 1d array)

    • nstep (int) – number of points for integration

    • zero (float) – approximate the 0 in the integral by this (small!) number

    @@ -121,11 +122,11 @@

    pwtools.thermo.debye_func
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.eV — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.eV_by_Ang3_to_GPa — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.einstein_func — pwtools documentation - + - + @@ -20,8 +20,9 @@ + + -
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    pwtools.thermo.einstein_func\(f(x) = 1 / [ \exp(x) - 1 ]\)

    Parameters:
    -

    x (float or 1d array) –

    +

    x (float or 1d array)

    @@ -117,11 +118,11 @@

    pwtools.thermo.einstein_func
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.expansion — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.hplanck — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.kb — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.thermo.pi — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.timer.TagTimer — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.verbose.VERBOSE — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.verbose.verbose — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.verbose.verbose
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.visualize.ViewFactory — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    pwtools.visualize.ViewFactory
    Parameters:
    - + @@ -108,11 +109,11 @@

    pwtools.visualize.assert_struct
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.visualize.avogadro_cmd — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.visualize.view_avogadro — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.visualize.view_jmol — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.visualize.view_vmd_axsf — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.visualize.view_vmd_xyz — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | pwtools.visualize.view_xcrysden — pwtools documentation - + - + @@ -18,8 +18,9 @@ + + -
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    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | Index — pwtools documentation - + - + + + -
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    W

    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16
    diff --git a/index.html b/index.html index 45ffecf4..7b10a665 100644 --- a/index.html +++ b/index.html @@ -7,18 +7,21 @@ Welcome to the pwtools documentation — pwtools documentation - + - + + + + + -
    @@ -27,7 +30,7 @@

    pwtools

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    Welcome to the pwtools documentation
    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16 | Python Module Index — pwtools documentation - + - + @@ -16,8 +16,9 @@ + + - @@ -28,7 +29,7 @@

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    Python Module Index

    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16
    diff --git a/search.html b/search.html index 07a61a31..dedeaf2e 100644 --- a/search.html +++ b/search.html @@ -6,22 +6,24 @@ Search — pwtools documentation - + - + - - + + + + + - @@ -31,7 +33,7 @@

    pwtools

    @@ -103,10 +105,7 @@

    Search

    - -
    - -
    +
    @@ -116,11 +115,11 @@

    Search

    - ©2023, Steve Schmerler. + ©2023, Steve Schmerler. | - Powered by Sphinx 7.2.4 - & Alabaster 0.7.13 + Powered by Sphinx 7.3.7 + & Alabaster 0.7.16
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404, 418, 423, 427, 429, 477, 497, 506, 512, 577, 594, 630, 631, 640, 648, 657, 677, 686, 687, 701, 732, 774, 814, 848, 854, 884, 932, 975, 1011, 1017, 1058, 1086, 1130, 1166, 1212, 1237, 1287, 1290, 1291, 1301, 1325, 1328, 1332, 1339, 1377, 1399, 1421, 1422, 1423, 1424, 1426, 1427, 1430, 1433], "The": [6, 21, 34, 54, 55, 61, 62, 63, 66, 67, 86, 90, 96, 97, 125, 136, 150, 151, 159, 164, 233, 289, 346, 404, 418, 429, 434, 435, 436, 437, 438, 441, 455, 461, 471, 481, 506, 516, 568, 574, 576, 577, 585, 596, 597, 598, 621, 622, 624, 625, 627, 640, 643, 648, 661, 675, 677, 679, 681, 684, 686, 687, 688, 878, 926, 969, 1011, 1124, 1269, 1272, 1275, 1283, 1284, 1285, 1288, 1290, 1294, 1300, 1304, 1325, 1326, 1327, 1328, 1331, 1334, 1335, 1339, 1341, 1351, 1353, 1368, 1371, 1375, 1377, 1380, 1382, 1406, 1407, 1409, 1418, 1419, 1422, 1423, 1424, 1425, 1426, 1430, 1431, 1433], "prefix": [6, 56, 57, 90, 96, 112, 116, 132, 1377, 1379], "situat": 6, "convolut": [6, 441, 1327, 1334, 1339, 1423, 1433], "dir": [6, 86, 90, 91, 93, 96, 97, 99, 104, 112, 132, 408, 447, 506, 1011, 1427], "allow": [6, 60, 61, 62, 67, 408, 437, 447, 565, 688, 1294, 1345, 1368, 1377, 1424, 1431], "input": [6, 22, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 86, 88, 96, 97, 100, 102, 104, 109, 112, 113, 117, 130, 211, 242, 269, 298, 355, 408, 424, 437, 441, 447, 471, 506, 565, 569, 570, 576, 577, 579, 582, 584, 594, 661, 681, 688, 695, 878, 1011, 1080, 1271, 1273, 1274, 1277, 1278, 1280, 1281, 1284, 1287, 1290, 1296, 1301, 1302, 1303, 1326, 1341, 1371, 1374, 1376, 1418, 1421, 1422, 1424, 1426, 1427, 1428, 1433], "ignor": [6, 59, 136, 151, 565, 583, 1011, 1325, 1332, 1382], "foo": [6, 21, 34, 56, 67, 77, 79, 84, 89, 90, 99, 125, 134, 139, 150, 159, 256, 260, 266, 312, 316, 322, 369, 373, 379, 393, 395, 400, 408, 471, 487, 489, 495, 522, 524, 530, 557, 568, 584, 695, 715, 717, 723, 756, 758, 765, 796, 798, 805, 836, 838, 845, 867, 869, 875, 914, 916, 923, 950, 952, 958, 999, 1001, 1008, 1040, 1042, 1049, 1069, 1071, 1077, 1112, 1114, 1121, 1149, 1151, 1157, 1193, 1195, 1202, 1220, 1222, 1228, 1246, 1248, 1255, 1341, 1342, 1355, 1356, 1368, 1371], "A": [6, 86, 90, 96, 161, 438, 441, 471, 565, 575, 666, 673, 679, 687, 878, 1080, 1341, 1377, 1419, 1422, 1424, 1427], "work": [6, 34, 59, 67, 90, 97, 112, 410, 451, 457, 627, 640, 648, 657, 661, 669, 670, 676, 688, 808, 878, 1052, 1124, 1371, 1377, 1417, 1423, 1427, 1429, 1430, 1431], "we": [6, 19, 21, 27, 67, 90, 98, 112, 149, 150, 157, 211, 222, 269, 280, 325, 337, 406, 409, 410, 422, 424, 436, 437, 438, 447, 451, 471, 481, 506, 516, 574, 575, 577, 661, 666, 671, 672, 675, 679, 681, 682, 688, 848, 878, 900, 941, 1011, 1052, 1080, 1124, 1269, 1272, 1275, 1282, 1284, 1290, 1291, 1294, 1301, 1302, 1309, 1323, 1326, 1327, 1332, 1334, 1339, 1351, 1357, 1368, 1374, 1375, 1377, 1382, 1418, 1419, 1422, 1423, 1425, 1427, 1430, 1431, 1433], "probabl": [6, 1373, 1382, 1430], "reli": [6, 19, 437, 878], "o": [6, 15, 64, 65, 66, 90, 150, 239, 295, 352, 408, 427, 437, 447, 497, 506, 624, 648, 652, 1301, 1304, 1321, 1326, 1371, 1421, 1426, 1431, 1433], "dirnam": [6, 90, 150, 1433], "basenam": [6, 90, 96, 112, 506, 1282, 1421], "now": [6, 14, 90, 112, 211, 462, 679, 681, 1287, 1374, 1377, 1419, 1423, 1425, 1426, 1433], "20": [6, 54, 56, 57, 59, 62, 64, 65, 239, 295, 352, 427, 497, 574, 607, 630, 631, 640, 648, 687, 926, 1285, 1301, 1325, 1329, 1339, 1377, 1422, 1430, 1433], "seem": [6, 423, 681, 848, 1011, 1374, 1418], "bug": [6, 1430], "absolut": [6, 98, 145, 506, 1296], "lead": [6, 557, 568, 1325, 1425], "drop": 6, "all": [10, 19, 21, 34, 61, 62, 90, 96, 97, 101, 104, 106, 108, 112, 114, 152, 157, 160, 253, 263, 268, 269, 309, 319, 324, 325, 366, 376, 381, 402, 404, 406, 408, 415, 418, 419, 420, 427, 431, 433, 437, 440, 447, 457, 462, 471, 551, 553, 557, 559, 568, 577, 583, 584, 585, 627, 648, 661, 665, 671, 672, 677, 679, 683, 684, 687, 688, 725, 726, 767, 807, 847, 877, 878, 925, 960, 1010, 1011, 1051, 1079, 1123, 1124, 1159, 1204, 1230, 1257, 1260, 1272, 1275, 1282, 1283, 1288, 1291, 1294, 1296, 1302, 1304, 1318, 1326, 1332, 1339, 1342, 1351, 1369, 1371, 1377, 1378, 1379, 1382, 1418, 1419, 1422, 1423, 1424, 1425, 1426, 1430, 1431, 1433], "taken": [10, 418, 584, 1275, 1325, 1371], "codata": 10, "http": [10, 23, 112, 151, 418, 435, 437, 450, 461, 471, 566, 571, 595, 666, 695, 1325, 1326, 1328, 1339, 1424, 1430, 1431], "physic": 10, "nist": 10, "gov": 10, "cuu": 10, "html": [10, 112, 151, 566, 571, 666, 1326, 1328, 1424, 1431], "see": [10, 21, 23, 25, 34, 59, 61, 62, 67, 90, 96, 112, 128, 129, 211, 219, 268, 269, 277, 324, 325, 334, 381, 402, 406, 409, 418, 419, 420, 422, 423, 427, 428, 436, 437, 438, 441, 454, 457, 471, 502, 506, 557, 568, 570, 575, 577, 595, 606, 627, 645, 646, 648, 652, 654, 655, 657, 659, 660, 669, 670, 682, 689, 725, 767, 807, 847, 877, 925, 960, 969, 1010, 1011, 1051, 1079, 1080, 1123, 1124, 1159, 1204, 1230, 1257, 1269, 1275, 1291, 1294, 1301, 1318, 1323, 1325, 1328, 1341, 1343, 1344, 1351, 1368, 1369, 1371, 1373, 1377, 1417, 1421, 1422, 1423, 1424, 1425, 1427, 1430, 1431, 1433], "en": [10, 450], "wikipedia": [10, 450], "org": [10, 112, 151, 450, 471, 566, 695, 1325, 1328, 1339, 1424], "wiki": [10, 450, 1339, 1431], "atomic_unit": 10, "natural_unit": 10, "hbar": [10, 1424], "pi": [10, 159, 408, 423, 434, 437, 447, 657, 666, 1272, 1287, 1325, 1328, 1329, 1339, 1382, 1423, 1424, 1427], "planck": 10, "m0": [10, 19], "electron": [10, 19, 116, 423, 1379], "e0": [10, 467, 468, 481, 497, 506, 516, 537, 538], "charg": [10, 113, 1373], "mu0": 10, "magnet": 10, "4": [10, 54, 55, 61, 62, 63, 64, 65, 98, 112, 125, 126, 169, 172, 174, 209, 239, 269, 295, 352, 404, 408, 422, 423, 427, 437, 440, 447, 481, 516, 532, 546, 565, 628, 636, 639, 640, 648, 667, 672, 676, 686, 688, 768, 968, 1011, 1124, 1275, 1285, 1294, 1309, 1319, 1326, 1332, 1337, 1421, 1427, 1430, 1433], "1e": [10, 112, 113, 165, 166, 191, 197, 205, 210, 269, 404, 463, 481, 516, 648, 657, 692, 693, 969, 1263, 1267, 1301, 1304, 1318, 1326, 1382, 1395, 1399, 1422, 1425, 1433], "7": [10, 61, 64, 65, 125, 161, 253, 254, 269, 309, 310, 366, 367, 640, 672, 688, 704, 926, 1285, 1294, 1309, 1326, 1332, 1337, 1339, 1430, 1433], "exact": [10, 159, 1269, 1291, 1326], "c0": 10, "speed": [10, 12, 1269, 1272, 1291, 1326, 1430], "light": 10, "eps0": 10, "electr": 10, "field": [10, 577, 1052], "bohr": [10, 19, 21, 411, 414, 743, 753, 784, 793, 824, 833, 860, 888, 899, 936, 940, 1080, 1090, 1091, 1094, 1099, 1124, 1134, 1135, 1137, 1139, 1170, 1171, 1174, 1180, 1275, 1422, 1424, 1433], "radiu": [10, 408, 427, 437, 447], "length": [10, 19, 96, 129, 250, 268, 269, 306, 324, 325, 363, 381, 402, 404, 408, 418, 419, 423, 434, 437, 447, 481, 516, 565, 566, 567, 571, 636, 639, 649, 661, 664, 725, 767, 807, 847, 877, 886, 925, 934, 960, 1010, 1051, 1079, 1080, 1088, 1123, 1124, 1132, 1159, 1168, 1204, 1230, 1257, 1260, 1275, 1291, 1294, 1318, 1319, 1325, 1335, 1337, 1339, 1377, 1399, 1422, 1424, 1425], "a0": [10, 19, 679, 1377, 1424], "fine": [10, 97, 151, 574, 1331, 1377, 1423, 1427, 1430], "structur": [10, 15, 21, 34, 104, 112, 211, 222, 230, 249, 325, 337, 344, 362, 382, 404, 406, 407, 417, 420, 424, 426, 427, 429, 430, 436, 437, 438, 442, 443, 447, 550, 551, 552, 553, 554, 555, 556, 558, 559, 560, 562, 563, 564, 565, 566, 567, 569, 570, 571, 575, 576, 1011, 1080, 1124, 1206, 1294, 1296, 1372, 1373, 1374, 1375, 1376, 1382, 1409, 1417, 1418, 1420, 1421, 1428, 1429, 1430, 1431], "alpha": [10, 211, 269, 325, 409, 411, 412, 414, 426, 450, 456, 458, 565, 1377, 1399, 1431, 1433], "energi": [10, 104, 107, 115, 211, 268, 269, 324, 325, 381, 402, 471, 480, 481, 497, 506, 515, 516, 725, 734, 767, 776, 807, 816, 847, 856, 877, 878, 886, 925, 934, 960, 985, 1010, 1027, 1051, 1079, 1088, 1097, 1123, 1132, 1159, 1168, 1178, 1204, 1230, 1257, 1287, 1377, 1378, 1379, 1382, 1418, 1422, 1431], "eh": 10, "time": [10, 12, 61, 62, 97, 159, 249, 269, 305, 325, 362, 410, 413, 418, 419, 431, 436, 437, 438, 446, 447, 451, 453, 628, 667, 677, 684, 1109, 1124, 1190, 1272, 1291, 1301, 1319, 1325, 1326, 1329, 1331, 1374, 1375, 1403, 1405, 1406, 1418, 1419, 1422, 1423, 1425, 1426, 1430, 1433], "th": [10, 64, 65, 66, 664, 1419], "j": [10, 19, 269, 420, 437, 471, 665, 672, 676, 1124, 1271, 1306, 1328, 1377, 1403, 1422, 1424], "sqrt": [10, 418, 1124, 1315, 1316, 1328, 1424, 1425], "In": [10, 21, 34, 64, 65, 66, 90, 96, 112, 132, 149, 404, 418, 431, 437, 447, 502, 568, 646, 655, 660, 681, 878, 985, 1027, 1080, 1124, 1287, 1325, 1331, 1339, 1368, 1374, 1418, 1419, 1422, 1423, 1424, 1425, 1430, 1431, 1433], "definit": [10, 27, 112, 1301, 1327, 1334, 1425], "same": [10, 34, 70, 72, 80, 89, 96, 139, 142, 150, 159, 215, 217, 250, 261, 273, 275, 306, 317, 330, 332, 363, 374, 386, 388, 396, 404, 406, 408, 410, 412, 413, 417, 427, 428, 429, 430, 431, 437, 441, 445, 447, 449, 451, 453, 454, 471, 474, 477, 490, 500, 502, 509, 512, 525, 568, 577, 579, 582, 583, 628, 644, 646, 648, 650, 653, 655, 657, 658, 660, 664, 672, 675, 681, 688, 699, 701, 719, 726, 730, 732, 760, 772, 774, 800, 812, 814, 840, 852, 854, 871, 882, 884, 918, 926, 930, 932, 954, 969, 973, 975, 1003, 1011, 1015, 1017, 1044, 1056, 1058, 1073, 1084, 1086, 1116, 1124, 1128, 1130, 1153, 1164, 1166, 1197, 1210, 1212, 1224, 1235, 1237, 1250, 1275, 1282, 1283, 1284, 1290, 1291, 1303, 1304, 1325, 1327, 1330, 1334, 1337, 1339, 1344, 1347, 1354, 1368, 1369, 1371, 1372, 1377, 1383, 1384, 1385, 1387, 1406, 1419, 1422, 1423, 1431, 1433], "b": [10, 21, 34, 64, 65, 66, 96, 125, 130, 134, 211, 269, 325, 409, 411, 412, 414, 422, 434, 438, 450, 452, 456, 458, 462, 471, 480, 481, 498, 506, 515, 516, 557, 565, 568, 575, 577, 595, 596, 597, 598, 622, 625, 666, 686, 690, 878, 1124, 1272, 1275, 1290, 1291, 1294, 1301, 1309, 1325, 1331, 1339, 1342, 1344, 1356, 1368, 1374, 1377, 1379, 1380, 1382, 1409, 1419, 1423, 1424, 1426, 1431], "formula": [10, 1275, 1419], "eryd": 10, "tryd": [10, 21, 1109, 1190, 1422], "12": [10, 62, 64, 65, 98, 196, 205, 427, 640, 686, 688, 1267, 1275, 1285, 1328], "isotop": 10, "period": [10, 233, 289, 346, 425, 430, 431, 1291, 1423], "tabl": [10, 96, 98, 233, 289, 346, 1341, 1342, 1343, 1344, 1345, 1347, 1351, 1356, 1358, 1359, 1360, 1361, 1362, 1363, 1364, 1368, 1371], "kg": [10, 19, 233, 269, 289, 346, 1422], "pressur": [10, 123, 211, 269, 325, 480, 481, 497, 515, 516, 1377, 1426, 1431, 1433], "dyn": [10, 1282, 1283], "cm": [10, 64, 65, 66, 1283, 1284, 1285, 1288, 1291, 1382, 1424], "pa": [10, 64, 65, 66], "mbar": 10, "100": [10, 12, 64, 65, 406, 410, 413, 418, 437, 451, 453, 575, 628, 640, 657, 686, 926, 1260, 1294, 1301, 1309, 1325, 1328, 1331, 1339, 1371, 1377, 1395, 1399, 1419, 1421, 1422, 1423, 1433], "gpa": [10, 123, 211, 269, 325, 480, 497, 498, 504, 515, 848, 863, 1377, 1422], "kbar": [10, 905, 946, 1105, 1145, 1186, 1422], "frequenc": [10, 575, 634, 635, 636, 639, 1283, 1284, 1287, 1288, 1291, 1325, 1331, 1382, 1423, 1424], "998e10": 10, "hz": [10, 634, 635, 636, 639, 1291, 1325, 1331, 1423], "02998": 10, "thz": [10, 1285, 1288], "ipython": [12, 1418, 1433], "lammp": [12, 21, 35, 239, 295, 352, 456, 457, 458, 558, 559, 569, 969, 985, 1011, 1027, 1417, 1422, 1428, 1433], "so": [12, 21, 96, 112, 222, 280, 337, 404, 437, 438, 574, 577, 681, 848, 878, 900, 941, 1080, 1269, 1287, 1319, 1325, 1326, 1331, 1337, 1382, 1403, 1418, 1419, 1423, 1425, 1426, 1430, 1431, 1433], "ar": [12, 19, 21, 23, 34, 54, 55, 58, 59, 60, 61, 62, 63, 64, 65, 66, 75, 86, 90, 91, 96, 97, 99, 112, 132, 136, 149, 157, 159, 160, 164, 212, 241, 269, 270, 297, 325, 327, 354, 383, 391, 408, 409, 417, 418, 419, 425, 426, 427, 433, 435, 436, 437, 446, 447, 471, 480, 482, 506, 515, 517, 557, 565, 566, 568, 574, 577, 578, 579, 581, 582, 584, 585, 627, 628, 629, 640, 648, 650, 661, 664, 671, 672, 677, 681, 688, 696, 711, 726, 727, 746, 769, 786, 809, 826, 848, 849, 862, 878, 879, 900, 903, 926, 927, 941, 944, 970, 989, 1011, 1012, 1030, 1053, 1065, 1081, 1103, 1124, 1125, 1143, 1161, 1184, 1207, 1217, 1232, 1242, 1275, 1284, 1294, 1296, 1300, 1304, 1323, 1325, 1326, 1328, 1339, 1341, 1342, 1351, 1355, 1368, 1371, 1372, 1377, 1379, 1382, 1407, 1409, 1418, 1419, 1422, 1423, 1424, 1425, 1426, 1427, 1430, 1431, 1433], "convert": [12, 19, 54, 55, 63, 86, 90, 91, 96, 123, 134, 136, 157, 159, 160, 161, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 411, 414, 432, 444, 448, 456, 458, 463, 464, 471, 532, 534, 544, 545, 546, 548, 566, 576, 577, 632, 637, 638, 678, 692, 693, 694, 968, 1080, 1124, 1205, 1261, 1263, 1266, 1267, 1268, 1272, 1275, 1298, 1331, 1353, 1369, 1371, 1391, 1392, 1393, 1396, 1397, 1400, 1401, 1402, 1418, 1422, 1433], "onli": [12, 14, 21, 61, 62, 67, 86, 89, 90, 96, 97, 104, 112, 158, 159, 164, 211, 212, 222, 269, 270, 280, 325, 327, 337, 383, 408, 418, 424, 427, 429, 431, 436, 437, 438, 441, 447, 456, 458, 471, 566, 568, 572, 585, 627, 640, 648, 661, 664, 672, 677, 681, 682, 696, 707, 726, 727, 737, 769, 779, 809, 819, 848, 849, 858, 878, 879, 889, 900, 927, 937, 941, 961, 969, 970, 980, 1012, 1022, 1052, 1053, 1062, 1080, 1081, 1093, 1124, 1125, 1136, 1160, 1161, 1173, 1207, 1216, 1232, 1241, 1269, 1275, 1283, 1290, 1291, 1292, 1294, 1300, 1318, 1323, 1325, 1326, 1328, 1331, 1337, 1339, 1341, 1368, 1374, 1377, 1378, 1379, 1382, 1407, 1418, 1419, 1423, 1424, 1425, 1426, 1430, 1431, 1433], "test": [12, 21, 23, 67, 79, 96, 130, 149, 222, 260, 280, 316, 337, 373, 395, 418, 437, 489, 524, 648, 681, 717, 758, 768, 798, 808, 838, 848, 869, 878, 916, 952, 1001, 1011, 1042, 1071, 1080, 1114, 1124, 1151, 1195, 1222, 1248, 1275, 1318, 1319, 1328, 1339, 1342, 1356, 1372, 1377, 1382, 1409, 1417, 1418, 1421, 1423, 1424, 1428, 1429, 1431], "timeit": [12, 1309], "cc": [12, 456, 457, 458], "co": [12, 64, 65, 66, 125, 411, 414, 456, 457, 458, 598, 607, 677, 1301, 1339], "read_dcd_data_ref": 12, "lmp": [12, 104, 105, 108, 569, 969, 1011, 1433], "out": [12, 60, 104, 105, 112, 113, 151, 404, 427, 431, 437, 661, 672, 969, 1011, 1080, 1124, 1284, 1285, 1288, 1325, 1422, 1423, 1426, 1427, 1430, 1431, 1433], "loop": [12, 96, 125, 404, 418, 419, 428, 438, 441, 577, 630, 631, 640, 1272, 1290, 1292, 1309, 1326, 1328, 1330, 1339, 1377, 1403, 1419, 1431], "best": [12, 1418, 1433], "35": [12, 62, 64, 65, 112, 157, 1285], "per": [12, 96, 112, 236, 292, 349, 467, 468, 497, 498, 504, 537, 538, 1282, 1309, 1377, 1431], "read_dcd_data_f": 12, "1000": [12, 58, 98, 1011, 1294, 1325, 1422, 1426, 1430], "455": [12, 1287], "\u00b5": [12, 1309], "true": [12, 34, 60, 72, 74, 77, 96, 97, 98, 104, 112, 116, 125, 130, 141, 151, 158, 159, 160, 164, 217, 221, 222, 256, 258, 269, 275, 279, 280, 312, 314, 332, 336, 337, 369, 372, 388, 390, 393, 406, 415, 416, 418, 419, 420, 422, 423, 427, 428, 430, 431, 437, 446, 447, 456, 457, 458, 477, 479, 487, 503, 506, 512, 514, 522, 647, 656, 657, 662, 666, 672, 675, 681, 687, 688, 690, 701, 706, 707, 715, 732, 735, 737, 756, 774, 777, 779, 796, 814, 817, 819, 836, 854, 857, 858, 867, 884, 887, 889, 914, 932, 935, 937, 950, 975, 978, 980, 999, 1017, 1020, 1022, 1040, 1058, 1061, 1062, 1069, 1080, 1086, 1089, 1093, 1112, 1124, 1130, 1133, 1136, 1149, 1166, 1169, 1173, 1193, 1212, 1215, 1216, 1220, 1237, 1240, 1241, 1246, 1278, 1281, 1287, 1291, 1293, 1296, 1300, 1301, 1325, 1326, 1327, 1331, 1334, 1337, 1338, 1339, 1345, 1351, 1368, 1371, 1377, 1378, 1379, 1380, 1382, 1407, 1409, 1423, 1424, 1427, 1431, 1433], "241": 12, "pure": [12, 458, 1309], "numpi": [12, 59, 61, 62, 112, 126, 127, 130, 141, 149, 161, 219, 277, 334, 405, 406, 418, 423, 424, 427, 437, 438, 454, 577, 578, 581, 594, 640, 642, 657, 667, 668, 672, 673, 675, 677, 681, 686, 687, 688, 690, 1258, 1259, 1269, 1270, 1272, 1287, 1301, 1309, 1325, 1326, 1328, 1330, 1339, 1353, 1354, 1372, 1417, 1419, 1421, 1422, 1427, 1428, 1430], "win": [12, 1325], "10000": [12, 1433], "114": [12, 62, 64, 65], "fit": [14, 437, 471, 481, 497, 502, 503, 506, 516, 643, 645, 646, 647, 648, 650, 651, 654, 655, 656, 659, 660, 662, 679, 681, 682, 1301, 1305, 1318, 1319, 1321, 1323, 1332, 1377, 1381, 1417, 1425, 1428, 1429, 1430, 1431], "eosfit": [14, 471, 1377], "vinet": [14, 465, 471, 497, 541, 542, 543, 1428], "old": [14, 97, 112, 403, 418, 419, 481, 516, 568, 1290, 1419], "interfac": [14, 61, 62, 408, 650, 1290, 1342, 1409, 1412, 1413, 1414, 1415, 1416, 1418, 1428, 1430], "elkeosfit": [14, 506, 1430], "externeo": [14, 471], "call": [14, 21, 34, 67, 75, 80, 81, 82, 89, 96, 99, 131, 149, 151, 158, 211, 241, 261, 262, 263, 269, 297, 317, 318, 319, 325, 354, 374, 375, 376, 391, 396, 397, 398, 408, 418, 424, 429, 447, 462, 465, 480, 482, 490, 491, 492, 506, 515, 517, 525, 526, 527, 535, 583, 585, 645, 650, 652, 654, 657, 659, 675, 707, 711, 719, 720, 721, 737, 746, 760, 761, 762, 779, 786, 800, 801, 802, 819, 826, 840, 841, 842, 858, 862, 871, 872, 873, 889, 903, 918, 919, 920, 937, 944, 954, 955, 956, 980, 985, 989, 1003, 1004, 1005, 1022, 1027, 1030, 1044, 1045, 1046, 1062, 1065, 1073, 1074, 1075, 1080, 1093, 1103, 1116, 1117, 1118, 1124, 1136, 1143, 1153, 1154, 1155, 1173, 1184, 1197, 1198, 1199, 1216, 1217, 1224, 1225, 1226, 1241, 1242, 1250, 1251, 1252, 1294, 1301, 1318, 1331, 1348, 1349, 1350, 1357, 1379, 1382, 1405, 1406, 1409, 1419, 1422, 1424, 1427, 1430, 1431, 1433], "extern": [14, 506, 1409, 1412, 1413, 1414, 1415, 1416, 1418, 1428], "applic": [14, 1080, 1369], "compil": [14, 96, 703, 1290, 1429], "app": [14, 471, 506], "produc": [14, 21, 423, 438, 447, 471, 1283, 1287, 1288, 1422, 1423, 1430, 1431], "an": [14, 19, 21, 25, 34, 54, 55, 61, 62, 63, 66, 67, 84, 86, 88, 91, 96, 132, 148, 266, 269, 322, 379, 400, 418, 422, 425, 427, 430, 431, 436, 446, 455, 495, 506, 530, 596, 597, 598, 621, 622, 623, 624, 625, 627, 640, 648, 657, 661, 667, 672, 682, 687, 723, 765, 805, 845, 875, 923, 958, 1008, 1049, 1077, 1080, 1121, 1124, 1157, 1202, 1228, 1255, 1260, 1275, 1319, 1325, 1330, 1337, 1339, 1341, 1371, 1377, 1409, 1417, 1418, 1419, 1420, 1422, 1423, 1424, 1429, 1430, 1431, 1433], "execut": [14, 34, 67, 84, 266, 322, 379, 400, 495, 506, 530, 723, 765, 805, 845, 875, 923, 958, 1008, 1049, 1077, 1121, 1157, 1202, 1228, 1255, 1342, 1343, 1353, 1356, 1409, 1430], "e": [14, 19, 21, 34, 59, 61, 62, 64, 65, 66, 67, 72, 77, 86, 89, 90, 91, 93, 96, 99, 104, 112, 125, 139, 144, 149, 159, 217, 239, 256, 275, 295, 312, 332, 352, 369, 388, 393, 406, 408, 410, 412, 413, 418, 419, 425, 427, 428, 431, 434, 436, 437, 438, 441, 451, 453, 465, 467, 471, 477, 480, 481, 487, 497, 499, 502, 506, 512, 515, 516, 522, 537, 547, 550, 551, 552, 553, 554, 555, 556, 557, 558, 559, 560, 561, 562, 563, 564, 565, 568, 575, 577, 579, 582, 583, 585, 595, 629, 640, 643, 646, 648, 650, 655, 660, 661, 667, 671, 673, 679, 681, 686, 687, 688, 689, 695, 701, 715, 732, 756, 774, 796, 814, 836, 854, 867, 878, 884, 914, 932, 950, 975, 999, 1011, 1017, 1040, 1058, 1069, 1080, 1086, 1090, 1112, 1124, 1130, 1134, 1149, 1166, 1170, 1193, 1212, 1220, 1237, 1246, 1260, 1269, 1275, 1282, 1284, 1285, 1287, 1294, 1321, 1325, 1326, 1333, 1339, 1341, 1342, 1345, 1353, 1368, 1369, 1371, 1373, 1374, 1375, 1377, 1379, 1380, 1381, 1382, 1409, 1419, 1423, 1424, 1425, 1426, 1427, 1428, 1430, 1431, 1433], "g": [14, 21, 59, 61, 62, 67, 77, 86, 90, 91, 93, 96, 99, 112, 125, 139, 144, 159, 239, 256, 295, 312, 352, 369, 393, 408, 410, 413, 419, 427, 431, 434, 437, 438, 447, 451, 453, 487, 506, 522, 547, 550, 551, 552, 553, 554, 555, 556, 557, 558, 559, 560, 561, 562, 563, 564, 565, 568, 575, 577, 583, 585, 595, 596, 597, 598, 622, 625, 629, 648, 650, 667, 679, 681, 686, 689, 715, 756, 796, 836, 867, 878, 914, 950, 999, 1011, 1040, 1069, 1112, 1124, 1149, 1193, 1220, 1246, 1269, 1282, 1285, 1287, 1301, 1304, 1325, 1339, 1341, 1369, 1371, 1373, 1374, 1375, 1377, 1379, 1381, 1423, 1424, 1425, 1426, 1428, 1430, 1431, 1433], "x": [14, 22, 23, 54, 55, 61, 62, 63, 79, 89, 90, 98, 112, 113, 164, 211, 260, 316, 373, 395, 404, 405, 406, 408, 409, 418, 427, 431, 434, 437, 438, 440, 446, 447, 468, 471, 489, 500, 502, 503, 506, 524, 538, 557, 575, 577, 579, 582, 591, 595, 624, 628, 634, 635, 636, 639, 640, 643, 644, 645, 646, 647, 648, 649, 650, 652, 653, 654, 655, 656, 657, 658, 659, 660, 661, 662, 663, 664, 666, 669, 670, 673, 675, 677, 679, 681, 685, 717, 758, 798, 838, 869, 916, 952, 1001, 1011, 1042, 1071, 1080, 1114, 1124, 1151, 1195, 1222, 1248, 1271, 1273, 1274, 1275, 1276, 1278, 1279, 1281, 1283, 1284, 1285, 1287, 1288, 1300, 1301, 1302, 1303, 1309, 1325, 1326, 1327, 1329, 1332, 1333, 1334, 1338, 1339, 1341, 1355, 1369, 1370, 1371, 1374, 1377, 1381, 1382, 1394, 1395, 1398, 1399, 1407, 1419, 1423, 1424, 1425, 1426, 1427, 1430, 1431, 1433], "Then": [14, 89, 90, 96, 409, 418, 427, 587, 588, 589, 590, 592, 593, 599, 600, 601, 602, 603, 604, 677, 1080, 1124, 1294, 1304, 1339, 1377, 1419, 1425, 1430, 1431], "constructor": [14, 61, 62, 66, 89, 100, 222, 269, 280, 337, 455, 579, 582, 596, 597, 598, 621, 622, 624, 625, 648, 1382], "ha": [14, 21, 34, 59, 61, 62, 77, 256, 312, 369, 393, 404, 418, 419, 441, 471, 487, 522, 566, 577, 584, 643, 679, 682, 688, 715, 740, 741, 742, 743, 756, 781, 782, 783, 784, 796, 821, 822, 823, 824, 836, 859, 860, 867, 878, 892, 898, 899, 900, 914, 939, 940, 941, 950, 999, 1040, 1069, 1112, 1149, 1193, 1220, 1246, 1275, 1287, 1291, 1328, 1330, 1337, 1341, 1361, 1368, 1417, 1418, 1419, 1421, 1422, 1425, 1430, 1431], "anoth": [14, 61, 62, 89, 123, 419, 438, 494, 529, 688, 1124, 1291, 1294, 1304, 1341, 1363, 1423, 1430, 1431, 1433], "api": [14, 269, 643, 648, 1301, 1303, 1318, 1374, 1417, 1422, 1428, 1433], "than": [14, 89, 135, 422, 437, 441, 657, 1124, 1304, 1309, 1377, 1409, 1423, 1425], "get_min": [14, 497, 500, 506, 643, 644, 648, 652, 653, 658, 1377], "differ": [14, 98, 125, 404, 418, 425, 427, 428, 436, 437, 446, 471, 573, 577, 661, 675, 677, 681, 688, 878, 1080, 1291, 1319, 1328, 1339, 1341, 1374, 1405, 1418, 1422, 1423, 1431], "high": [15, 427, 650, 1124, 1304, 1325, 1399, 1420, 1429], "level": [15, 61, 62, 125, 650, 671, 1420, 1429], "trajectori": [15, 21, 23, 34, 211, 219, 249, 269, 277, 305, 404, 408, 410, 416, 417, 418, 419, 421, 424, 426, 430, 431, 436, 437, 438, 439, 441, 443, 445, 446, 447, 449, 451, 550, 551, 552, 553, 554, 555, 556, 558, 559, 560, 562, 563, 564, 566, 571, 878, 969, 1124, 1269, 1291, 1339, 1409, 1417, 1420, 1423, 1424, 1426, 1428, 1429], "hdf5": [15, 568, 1377, 1431], "conveni": [15, 131, 423, 500, 575, 644, 653, 658, 1271, 1273, 1342, 1344, 1422, 1423, 1424, 1428], "fictiti": [19, 634, 635, 636, 639], "nose": 19, "hoover": 19, "thermostat": [19, 636, 639, 1426], "chain": [19, 636, 639], "nhc": [19, 636, 639], "barostat": [19, 634, 635, 636], "paper": [19, 1431], "unit": [19, 21, 123, 211, 212, 233, 263, 268, 269, 270, 289, 319, 324, 325, 327, 346, 376, 381, 382, 383, 402, 409, 411, 412, 414, 422, 423, 427, 434, 437, 450, 452, 460, 471, 547, 550, 551, 552, 553, 554, 555, 556, 558, 559, 560, 562, 563, 564, 565, 567, 627, 696, 725, 727, 767, 769, 807, 809, 847, 849, 877, 879, 925, 927, 960, 970, 1010, 1011, 1012, 1051, 1053, 1079, 1080, 1081, 1091, 1123, 1124, 1125, 1135, 1159, 1161, 1171, 1204, 1206, 1207, 1230, 1231, 1232, 1257, 1275, 1287, 1291, 1325, 1331, 1377, 1417, 1420, 1427, 1428, 1429, 1430, 1431], "have": [19, 21, 34, 59, 60, 90, 96, 112, 150, 159, 222, 280, 325, 337, 409, 412, 418, 419, 427, 437, 438, 471, 481, 506, 516, 577, 675, 679, 681, 688, 878, 926, 1011, 1080, 1124, 1260, 1275, 1283, 1323, 1325, 1339, 1342, 1371, 1374, 1377, 1382, 1418, 1419, 1422, 1424, 1425, 1430, 1431, 1433], "dimens": [19, 61, 62, 418, 419, 440, 634, 635, 636, 667, 679, 681, 682, 688, 1124, 1260, 1339, 1377, 1419, 1424], "hartre": [19, 471], "total": [19, 61, 62, 211, 229, 269, 286, 325, 343, 497, 985, 1027, 1124, 1138, 1319, 1377, 1420, 1422, 1429, 1431], "sure": [19, 212, 222, 270, 280, 327, 337, 383, 424, 506, 696, 727, 769, 809, 849, 879, 927, 970, 1012, 1053, 1081, 1125, 1161, 1207, 1232, 1325, 1418], "belief": 19, "qmass": [19, 639], "bmass": [19, 634, 635], "abinit": [19, 21, 634, 635, 636, 639, 1418], "As": [19, 21, 64, 65, 66, 1325, 1425], "usual": [19, 86, 96, 219, 277, 334, 418, 422, 425, 431, 446, 481, 516, 574, 634, 635, 636, 639, 684, 985, 1027, 1124, 1287, 1288, 1291, 1339, 1377, 1382, 1399, 1409, 1430, 1433], "realli": [19, 21, 437, 1011, 1275, 1339, 1377, 1379, 1418, 1430, 1433], "document": [19, 1275, 1433], "anywher": [19, 1275], "noseinert": 19, "ionmov": [19, 634, 635, 639], "8": [19, 61, 62, 64, 65, 98, 112, 177, 196, 423, 427, 569, 576, 640, 648, 1285, 1288, 1318, 1337, 1342, 1374, 1377, 1391, 1399, 1421, 1425, 1433], "which": [19, 21, 23, 34, 56, 58, 59, 60, 61, 62, 67, 72, 86, 89, 90, 96, 132, 149, 159, 211, 217, 239, 269, 275, 295, 325, 332, 352, 388, 406, 408, 418, 419, 423, 424, 428, 433, 435, 437, 440, 446, 447, 477, 481, 502, 506, 512, 516, 568, 573, 575, 577, 627, 629, 643, 646, 648, 652, 655, 660, 661, 672, 673, 681, 682, 684, 688, 701, 732, 774, 814, 854, 878, 884, 900, 932, 941, 961, 975, 1011, 1017, 1052, 1058, 1080, 1086, 1124, 1130, 1166, 1212, 1237, 1269, 1275, 1282, 1284, 1294, 1301, 1318, 1325, 1326, 1330, 1337, 1339, 1341, 1342, 1345, 1347, 1351, 1358, 1364, 1368, 1374, 1375, 1377, 1381, 1382, 1405, 1406, 1409, 1411, 1418, 1419, 1421, 1422, 1423, 1425, 1430, 1431, 1433], "state": [19, 23, 471, 1052, 1382, 1423, 1424, 1428], "inertia": 19, "factor": [19, 269, 657, 1309], "wt": 19, "when": [19, 21, 97, 150, 164, 436, 506, 1011, 1124, 1269, 1287, 1300, 1301, 1304, 1327, 1334, 1337, 1407, 1425, 1430, 1431, 1433], "weight": [19, 1304, 1423, 1425], "glenn": 19, "martyna": 19, "mark": 19, "tuckerman": 19, "dougla": 19, "tobia": 19, "michael": 19, "l": [19, 131, 158, 408, 437, 447, 1301, 1302, 1303, 1308, 1327, 1334, 1427], "klein": 19, "explicit": [19, 90, 437, 577, 1124, 1339, 1371], "revers": [19, 423, 440, 640, 688], "integr": [19, 408, 437, 447, 675, 1291, 1333, 1382, 1395, 1424], "extend": [19, 263, 319, 376, 1339, 1345, 1351, 1417, 1428], "system": [19, 34, 116, 418, 878, 926, 1304, 1409, 1419, 1421, 1425, 1427, 1430], "dynam": [19, 59, 878, 1282, 1283, 1284, 1288, 1428], "mol": [19, 34, 408, 1377], "phy": [19, 471, 1291, 1399, 1431], "87": [19, 61, 62, 64, 65], "5": [19, 61, 62, 64, 65, 112, 113, 125, 161, 167, 176, 179, 185, 239, 268, 269, 295, 324, 352, 381, 402, 406, 415, 418, 422, 423, 427, 434, 464, 497, 575, 577, 628, 631, 632, 640, 648, 652, 657, 672, 676, 677, 686, 687, 694, 725, 767, 807, 847, 877, 925, 960, 1010, 1051, 1079, 1123, 1124, 1159, 1204, 1230, 1257, 1260, 1282, 1285, 1287, 1291, 1318, 1319, 1323, 1326, 1327, 1331, 1332, 1334, 1337, 1342, 1377, 1381, 1382, 1399, 1419, 1421, 1422, 1423, 1426, 1427, 1430, 1433], "pp": [19, 21, 112, 113, 151, 583, 585, 629, 1124, 1422, 1430, 1433], "1117": 19, "1996": 19, "need": [21, 34, 60, 61, 62, 89, 93, 96, 112, 222, 280, 337, 404, 423, 436, 437, 471, 574, 650, 1080, 1124, 1272, 1275, 1294, 1301, 1304, 1309, 1331, 1332, 1339, 1341, 1342, 1377, 1379, 1380, 1409, 1418, 1419, 1422, 1423, 1426, 1427, 1430, 1431, 1433], "follow": [21, 878, 1124, 1430], "basic": [21, 67, 96, 211, 657, 1425, 1428, 1433], "unix": 21, "instal": [21, 136, 222, 280, 337, 1417, 1427, 1429, 1433], "grep": [21, 151, 900, 941, 1269, 1431], "egrep": 21, "sed": [21, 139], "awk": 21, "better": [21, 677, 1291, 1309, 1339, 1377, 1418, 1425, 1431], "mawk": [21, 691], "tail": [21, 1339], "wc": 21, "don": [21, 89, 112, 149, 222, 280, 337, 427, 437, 457, 575, 677, 848, 1052, 1124, 1275, 1290, 1325, 1419, 1425, 1430], "t": [21, 61, 62, 89, 97, 112, 130, 149, 211, 222, 269, 280, 325, 337, 404, 409, 412, 418, 427, 436, 437, 452, 457, 574, 575, 577, 627, 648, 677, 681, 682, 848, 1052, 1124, 1275, 1290, 1291, 1325, 1326, 1329, 1331, 1339, 1368, 1377, 1378, 1379, 1380, 1382, 1395, 1399, 1403, 1405, 1419, 1423, 1425, 1430, 1431, 1433], "know": [21, 140, 150, 424, 1296, 1325, 1331, 1342, 1418, 1422, 1431, 1433], "charact": [21, 127, 565, 642, 1270], "whitespac": [21, 54, 55, 63, 627], "perl": 21, "python": [21, 127, 130, 136, 144, 151, 159, 161, 408, 447, 458, 461, 642, 1270, 1290, 1326, 1341, 1342, 1351, 1364, 1417, 1418, 1422, 1426, 1427, 1428, 1429], "ani": [21, 61, 62, 80, 99, 261, 317, 374, 396, 411, 414, 437, 447, 490, 525, 565, 575, 584, 719, 760, 800, 840, 871, 918, 954, 1003, 1044, 1073, 1116, 1153, 1197, 1224, 1250, 1341, 1364, 1365, 1374, 1377, 1380, 1418, 1423, 1428], "sane": 21, "regex": [21, 35, 1052], "implement": [21, 23, 28, 67, 438, 458, 471, 506, 640, 682, 688, 878, 961, 1269, 1292, 1302, 1328, 1330, 1418, 1420, 1422, 1423, 1428, 1429, 1431, 1433], "doe": [21, 59, 84, 144, 159, 266, 322, 379, 400, 408, 419, 423, 437, 495, 530, 585, 648, 681, 723, 765, 805, 845, 875, 923, 958, 1008, 1049, 1077, 1080, 1121, 1157, 1202, 1228, 1255, 1345, 1406, 1424, 1425, 1430], "instead": [21, 59, 89, 123, 130, 133, 430, 437, 439, 457, 458, 650, 652, 673, 686, 687, 688, 878, 1124, 1260, 1282, 1327, 1334, 1374, 1423, 1425, 1430, 1431, 1433], "pw": [21, 90, 91, 112, 113, 1080, 1124, 1271, 1273, 1278, 1281, 1341, 1421, 1422, 1424, 1427, 1431, 1433], "outputfil": [21, 1422], "cpmd": [21, 23, 555, 556, 878, 926, 1417, 1422, 1423, 1428, 1430], "cp2k": [21, 437, 456, 457, 458, 551, 552, 553, 554, 768, 808, 848, 1417, 1422, 1428, 1433], "deriv": [21, 67, 269, 471, 497, 506, 542, 543, 643, 645, 652, 654, 657, 659, 664, 669, 682, 1124, 1301, 1303, 1377, 1430], "flexiblegett": [21, 382, 506, 707, 737, 779, 819, 858, 889, 937, 980, 1022, 1062, 1093, 1136, 1173, 1216, 1241], "unitshandl": [21, 211, 269, 325, 1206], "filepars": [21, 79, 260, 316, 373, 395, 489, 524, 717, 758, 798, 838, 869, 916, 952, 1001, 1042, 1071, 1114, 1151, 1195, 1222, 1248], "rule": [21, 139, 1427], "If": [21, 34, 53, 54, 55, 59, 60, 61, 62, 63, 66, 84, 90, 96, 97, 99, 112, 125, 129, 144, 147, 157, 159, 163, 211, 222, 266, 269, 280, 322, 325, 337, 379, 400, 404, 418, 427, 431, 437, 455, 481, 495, 516, 530, 568, 575, 583, 584, 585, 596, 597, 598, 621, 622, 624, 625, 649, 651, 661, 677, 688, 691, 695, 723, 765, 805, 845, 875, 923, 958, 1008, 1011, 1049, 1052, 1077, 1090, 1094, 1121, 1124, 1134, 1157, 1170, 1174, 1202, 1228, 1255, 1260, 1271, 1275, 1278, 1281, 1285, 1290, 1296, 1301, 1306, 1324, 1331, 1332, 1341, 1351, 1357, 1368, 1371, 1374, 1377, 1379, 1382, 1409, 1411, 1418, 1419, 1423, 1425, 1430, 1431, 1433], "getter": [21, 67, 82, 84, 263, 266, 269, 319, 322, 376, 379, 398, 400, 492, 495, 527, 530, 721, 723, 762, 765, 802, 805, 842, 845, 873, 875, 920, 923, 956, 958, 1005, 1008, 1046, 1049, 1075, 1077, 1118, 1121, 1124, 1155, 1157, 1199, 1202, 1226, 1228, 1252, 1255], "self": [21, 67, 68, 72, 75, 76, 77, 81, 83, 84, 88, 89, 90, 91, 95, 97, 101, 102, 106, 109, 112, 114, 117, 213, 217, 222, 233, 241, 245, 250, 255, 256, 262, 264, 266, 268, 271, 275, 280, 289, 297, 301, 306, 311, 312, 318, 320, 322, 324, 328, 332, 337, 346, 354, 358, 363, 368, 369, 375, 377, 379, 381, 384, 388, 391, 392, 393, 397, 399, 400, 402, 465, 471, 472, 477, 480, 482, 486, 487, 491, 493, 494, 495, 499, 500, 506, 507, 512, 515, 517, 521, 522, 526, 528, 529, 530, 533, 535, 584, 644, 645, 650, 652, 653, 654, 657, 658, 659, 697, 701, 711, 714, 715, 720, 722, 723, 725, 728, 732, 746, 755, 756, 761, 763, 765, 767, 770, 774, 786, 795, 796, 801, 803, 805, 807, 810, 814, 826, 835, 836, 841, 843, 845, 847, 850, 854, 862, 866, 867, 872, 874, 875, 877, 878, 880, 884, 903, 913, 914, 919, 921, 923, 925, 926, 928, 932, 944, 949, 950, 955, 957, 958, 960, 971, 975, 989, 998, 999, 1004, 1006, 1008, 1010, 1013, 1017, 1030, 1039, 1040, 1045, 1047, 1049, 1051, 1052, 1054, 1058, 1065, 1068, 1069, 1074, 1076, 1077, 1079, 1080, 1082, 1086, 1090, 1091, 1094, 1103, 1111, 1112, 1117, 1119, 1121, 1123, 1124, 1126, 1130, 1134, 1135, 1137, 1143, 1148, 1149, 1154, 1156, 1157, 1159, 1162, 1166, 1170, 1171, 1174, 1184, 1192, 1193, 1198, 1200, 1202, 1204, 1208, 1212, 1217, 1219, 1220, 1225, 1227, 1228, 1230, 1233, 1237, 1242, 1245, 1246, 1251, 1253, 1255, 1257, 1297, 1302, 1303, 1304, 1306, 1318, 1319, 1321, 1348, 1349, 1350, 1353, 1357, 1360, 1377, 1378, 1379, 1381, 1405, 1406], "get_": [21, 547, 1422, 1433], "attr": [21, 67, 68, 70, 72, 76, 77, 82, 83, 84, 95, 213, 215, 217, 219, 255, 256, 264, 266, 271, 273, 275, 277, 311, 312, 320, 322, 325, 328, 330, 332, 334, 368, 369, 377, 379, 384, 386, 388, 392, 393, 398, 399, 400, 417, 424, 433, 472, 474, 477, 480, 486, 487, 492, 493, 495, 507, 509, 512, 515, 521, 522, 527, 528, 530, 697, 699, 701, 714, 715, 721, 722, 723, 728, 730, 732, 755, 756, 762, 763, 765, 770, 772, 774, 795, 796, 802, 803, 805, 810, 812, 814, 835, 836, 842, 843, 845, 850, 852, 854, 866, 867, 873, 874, 875, 878, 880, 882, 884, 913, 914, 920, 921, 923, 928, 930, 932, 949, 950, 956, 957, 958, 971, 973, 975, 998, 999, 1005, 1006, 1008, 1013, 1015, 1017, 1039, 1040, 1046, 1047, 1049, 1054, 1056, 1058, 1068, 1069, 1075, 1076, 1077, 1082, 1084, 1086, 1111, 1112, 1118, 1119, 1121, 1124, 1126, 1128, 1130, 1148, 1149, 1155, 1156, 1157, 1162, 1164, 1166, 1192, 1193, 1199, 1200, 1202, 1208, 1210, 1212, 1219, 1220, 1226, 1227, 1228, 1233, 1235, 1237, 1245, 1246, 1252, 1253, 1255], "_get_": [21, 1124], "_raw": [21, 80, 81, 261, 262, 317, 318, 374, 375, 396, 397, 490, 491, 525, 526, 719, 720, 760, 761, 800, 801, 840, 841, 871, 872, 918, 919, 954, 955, 1003, 1004, 1044, 1045, 1073, 1074, 1116, 1117, 1124, 1153, 1154, 1197, 1198, 1224, 1225, 1250, 1251], "cannot": [21, 164, 269, 568, 681, 1300, 1309, 1374, 1382, 1407, 1419], "anyth": [21, 97, 144, 159, 437, 585, 1318, 1341, 1405, 1406, 1430, 1431], "return": [21, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 58, 59, 63, 67, 68, 72, 75, 77, 80, 81, 87, 90, 95, 98, 99, 123, 125, 126, 128, 129, 130, 136, 137, 138, 141, 142, 144, 147, 148, 152, 157, 159, 160, 163, 164, 213, 217, 220, 222, 241, 242, 249, 256, 261, 262, 271, 275, 278, 280, 297, 298, 305, 312, 317, 318, 328, 332, 335, 337, 354, 355, 362, 369, 374, 375, 384, 388, 391, 393, 396, 397, 404, 406, 408, 409, 411, 412, 416, 417, 418, 420, 421, 422, 423, 424, 425, 426, 427, 429, 430, 431, 434, 435, 436, 437, 438, 440, 441, 444, 445, 446, 447, 448, 449, 450, 452, 456, 457, 458, 459, 462, 472, 477, 481, 482, 487, 490, 491, 502, 503, 506, 507, 512, 516, 517, 522, 525, 526, 533, 547, 550, 551, 552, 553, 554, 555, 556, 558, 559, 560, 562, 563, 564, 573, 574, 575, 576, 577, 584, 587, 588, 589, 590, 592, 593, 594, 599, 600, 601, 602, 603, 604, 607, 623, 627, 628, 629, 634, 635, 636, 639, 645, 646, 647, 648, 649, 651, 654, 655, 656, 659, 660, 661, 662, 664, 665, 669, 670, 671, 672, 673, 675, 677, 679, 681, 683, 684, 686, 687, 689, 690, 691, 697, 701, 707, 711, 715, 719, 720, 728, 732, 737, 746, 756, 760, 761, 770, 774, 779, 786, 796, 800, 801, 810, 814, 819, 826, 836, 840, 841, 850, 854, 858, 862, 867, 871, 872, 880, 884, 889, 903, 914, 918, 919, 928, 932, 937, 944, 950, 954, 955, 971, 975, 980, 989, 999, 1003, 1004, 1013, 1017, 1022, 1030, 1040, 1044, 1045, 1054, 1058, 1062, 1065, 1069, 1073, 1074, 1082, 1086, 1090, 1091, 1093, 1103, 1112, 1116, 1117, 1124, 1126, 1130, 1134, 1136, 1143, 1149, 1153, 1154, 1162, 1166, 1170, 1171, 1173, 1184, 1193, 1197, 1198, 1208, 1212, 1216, 1217, 1220, 1224, 1225, 1233, 1237, 1241, 1242, 1246, 1250, 1251, 1260, 1271, 1272, 1273, 1274, 1275, 1278, 1281, 1282, 1283, 1284, 1285, 1287, 1288, 1290, 1291, 1292, 1295, 1296, 1297, 1300, 1301, 1302, 1303, 1306, 1307, 1308, 1319, 1321, 1323, 1324, 1326, 1327, 1328, 1329, 1331, 1332, 1333, 1334, 1335, 1336, 1337, 1338, 1339, 1347, 1350, 1353, 1354, 1355, 1356, 1357, 1358, 1359, 1360, 1364, 1366, 1367, 1368, 1371, 1373, 1374, 1375, 1377, 1378, 1379, 1381, 1407, 1411, 1422, 1423, 1431], "none": [21, 34, 59, 61, 62, 67, 72, 76, 77, 80, 81, 82, 83, 84, 86, 90, 93, 105, 111, 113, 119, 130, 144, 155, 157, 161, 211, 217, 219, 251, 255, 256, 261, 262, 264, 266, 269, 275, 277, 307, 311, 312, 317, 318, 320, 322, 332, 334, 364, 368, 369, 374, 375, 377, 379, 388, 392, 393, 396, 397, 398, 399, 400, 404, 408, 415, 418, 419, 422, 424, 425, 427, 428, 433, 437, 447, 467, 477, 486, 487, 490, 491, 492, 493, 495, 500, 502, 505, 506, 512, 521, 522, 525, 526, 527, 528, 530, 533, 537, 547, 572, 575, 577, 583, 585, 595, 623, 627, 628, 634, 635, 639, 640, 644, 645, 646, 648, 649, 651, 653, 654, 655, 658, 659, 660, 661, 664, 672, 686, 687, 688, 695, 701, 714, 715, 719, 720, 721, 722, 723, 732, 755, 756, 760, 761, 762, 763, 765, 774, 795, 796, 800, 801, 802, 803, 805, 814, 835, 836, 840, 841, 842, 843, 845, 854, 866, 867, 871, 872, 873, 874, 875, 878, 884, 913, 914, 918, 919, 920, 921, 923, 932, 949, 950, 954, 955, 956, 957, 958, 975, 998, 999, 1003, 1004, 1005, 1006, 1008, 1011, 1017, 1039, 1040, 1044, 1045, 1046, 1047, 1049, 1052, 1058, 1068, 1069, 1073, 1074, 1075, 1076, 1077, 1080, 1086, 1090, 1111, 1112, 1116, 1117, 1118, 1119, 1121, 1124, 1130, 1134, 1148, 1149, 1153, 1154, 1155, 1156, 1157, 1166, 1170, 1192, 1193, 1197, 1198, 1199, 1200, 1202, 1206, 1212, 1219, 1220, 1224, 1225, 1226, 1227, 1228, 1231, 1237, 1245, 1246, 1250, 1251, 1252, 1253, 1255, 1260, 1271, 1275, 1282, 1283, 1284, 1285, 1288, 1290, 1291, 1292, 1293, 1301, 1304, 1306, 1309, 1318, 1323, 1325, 1332, 1337, 1339, 1341, 1342, 1343, 1344, 1345, 1347, 1351, 1356, 1358, 1361, 1368, 1369, 1371, 1374, 1377, 1379, 1382, 1386, 1388, 1389, 1390, 1406, 1409, 1422, 1425], "depend": [21, 67, 97, 427, 506, 661, 878, 1291, 1318, 1323, 1339, 1353, 1417, 1429], "after": [21, 34, 61, 62, 148, 438, 480, 515, 707, 737, 779, 819, 858, 889, 937, 980, 1022, 1062, 1093, 1124, 1136, 1173, 1216, 1241, 1275, 1291, 1342, 1368, 1382, 1406, 1409, 1423, 1424, 1426], "initi": [21, 61, 62, 64, 65, 649, 651, 1080, 1313, 1323, 1406], "someparsingclass": 21, "whoos": 21, "name": [21, 64, 65, 67, 77, 82, 84, 86, 90, 93, 95, 96, 112, 121, 127, 132, 134, 137, 138, 140, 147, 151, 159, 219, 256, 266, 277, 312, 322, 334, 369, 379, 393, 398, 400, 408, 410, 433, 437, 447, 451, 454, 462, 471, 487, 492, 495, 506, 522, 527, 530, 547, 550, 551, 552, 553, 554, 555, 556, 557, 558, 559, 560, 562, 563, 564, 565, 566, 567, 568, 569, 570, 571, 577, 585, 629, 642, 648, 661, 695, 703, 715, 721, 723, 756, 762, 765, 796, 802, 805, 836, 842, 845, 867, 873, 875, 914, 920, 923, 950, 956, 958, 999, 1005, 1008, 1011, 1040, 1046, 1049, 1069, 1075, 1077, 1112, 1118, 1121, 1149, 1155, 1157, 1193, 1199, 1202, 1220, 1226, 1228, 1246, 1252, 1255, 1270, 1273, 1283, 1313, 1339, 1341, 1342, 1343, 1345, 1351, 1355, 1361, 1362, 1363, 1368, 1369, 1377, 1426, 1430, 1431, 1433], "attr_lst": [21, 67, 69, 71, 73, 76, 78, 82, 83, 85, 95, 214, 216, 218, 255, 257, 264, 267, 272, 274, 276, 311, 313, 320, 323, 329, 331, 333, 368, 370, 377, 380, 385, 387, 389, 392, 394, 398, 399, 401, 473, 475, 478, 486, 488, 492, 493, 496, 508, 510, 513, 521, 523, 527, 528, 531, 698, 700, 702, 714, 716, 721, 722, 724, 729, 731, 733, 755, 757, 762, 763, 766, 771, 773, 775, 795, 797, 802, 803, 806, 811, 813, 815, 835, 837, 842, 843, 846, 851, 853, 855, 866, 868, 873, 874, 876, 881, 883, 885, 913, 915, 920, 921, 924, 929, 931, 933, 949, 951, 956, 957, 959, 972, 974, 976, 998, 1000, 1005, 1006, 1009, 1014, 1016, 1018, 1039, 1041, 1046, 1047, 1050, 1055, 1057, 1059, 1068, 1070, 1075, 1076, 1078, 1083, 1085, 1087, 1111, 1113, 1118, 1119, 1122, 1127, 1129, 1131, 1148, 1150, 1155, 1156, 1158, 1163, 1165, 1167, 1192, 1194, 1199, 1200, 1203, 1209, 1211, 1213, 1219, 1221, 1226, 1227, 1229, 1234, 1236, 1238, 1245, 1247, 1252, 1253, 1256], "invok": [21, 84, 266, 322, 379, 400, 495, 530, 723, 765, 805, 845, 875, 923, 958, 1008, 1049, 1077, 1121, 1157, 1202, 1228, 1255], "try_set_attr": [21, 67, 70, 72, 75, 80, 81, 215, 217, 241, 261, 262, 273, 275, 297, 317, 318, 330, 332, 354, 374, 375, 386, 388, 391, 396, 397, 474, 477, 482, 490, 491, 509, 512, 517, 525, 526, 699, 701, 711, 719, 720, 730, 732, 746, 760, 761, 772, 774, 786, 800, 801, 812, 814, 826, 840, 841, 852, 854, 862, 871, 872, 882, 884, 903, 918, 919, 930, 932, 944, 954, 955, 973, 975, 989, 1003, 1004, 1015, 1017, 1030, 1044, 1045, 1056, 1058, 1065, 1073, 1074, 1084, 1086, 1103, 1116, 1117, 1128, 1130, 1143, 1153, 1154, 1164, 1166, 1184, 1197, 1198, 1210, 1212, 1217, 1224, 1225, 1235, 1237, 1242, 1250, 1251], "each": [21, 61, 62, 67, 76, 82, 83, 86, 87, 88, 90, 95, 96, 97, 98, 99, 102, 109, 112, 117, 125, 255, 264, 311, 320, 368, 377, 392, 398, 399, 404, 408, 418, 422, 436, 437, 438, 441, 447, 486, 492, 493, 521, 527, 528, 572, 573, 574, 575, 628, 677, 679, 684, 686, 687, 690, 714, 721, 722, 755, 762, 763, 795, 802, 803, 835, 842, 843, 866, 873, 874, 878, 913, 920, 921, 949, 956, 957, 998, 1005, 1006, 1011, 1039, 1046, 1047, 1052, 1068, 1075, 1076, 1080, 1111, 1118, 1119, 1124, 1148, 1155, 1156, 1192, 1199, 1200, 1219, 1226, 1227, 1245, 1252, 1253, 1287, 1288, 1302, 1309, 1319, 1325, 1332, 1355, 1369, 1371, 1377, 1378, 1419, 1422, 1423, 1424, 1425, 1426, 1431, 1433], "thu": [21, 34, 96, 112, 422, 679, 1327, 1334, 1342, 1377, 1422, 1431], "defin": [21, 34, 53, 67, 77, 86, 89, 90, 96, 104, 112, 130, 163, 256, 312, 325, 369, 393, 404, 406, 418, 427, 487, 522, 574, 577, 691, 715, 756, 796, 836, 867, 878, 914, 950, 999, 1040, 1069, 1112, 1149, 1193, 1220, 1246, 1287, 1294, 1324, 1377, 1411, 1422, 1424, 1425, 1427, 1430, 1431, 1433], "valu": [21, 64, 65, 89, 90, 91, 98, 102, 109, 117, 125, 136, 141, 144, 157, 159, 160, 406, 408, 422, 426, 427, 431, 437, 446, 447, 497, 547, 568, 577, 628, 640, 648, 649, 650, 651, 672, 676, 681, 1124, 1271, 1291, 1294, 1301, 1304, 1305, 1306, 1313, 1318, 1319, 1323, 1325, 1332, 1339, 1341, 1342, 1345, 1351, 1368, 1369, 1371, 1373, 1374, 1377, 1379, 1382, 1406, 1424, 1425, 1431], "noth": 21, "wa": [21, 98, 640, 1269, 1290, 1330, 1382, 1422, 1430], "found": [21, 96, 97, 112, 159, 441, 672, 688, 1011, 1052, 1124, 1275, 1285, 1304, 1323, 1332, 1374, 1425, 1430, 1433], "els": [21, 61, 62, 67, 72, 80, 81, 129, 217, 261, 262, 275, 317, 318, 332, 374, 375, 388, 396, 397, 477, 490, 491, 512, 525, 526, 583, 585, 648, 664, 701, 719, 720, 732, 760, 761, 774, 800, 801, 814, 840, 841, 854, 871, 872, 884, 918, 919, 932, 954, 955, 975, 1003, 1004, 1017, 1044, 1045, 1058, 1073, 1074, 1086, 1116, 1117, 1130, 1153, 1154, 1166, 1197, 1198, 1212, 1224, 1225, 1237, 1250, 1251, 1275, 1278, 1281, 1301, 1318, 1319, 1323, 1325, 1332, 1374, 1411], "do": [21, 23, 89, 97, 431, 437, 441, 462, 471, 575, 627, 648, 672, 675, 681, 1124, 1275, 1287, 1291, 1323, 1330, 1339, 1377, 1382, 1417, 1420, 1422, 1424, 1425, 1427, 1428, 1429, 1431, 1433], "possibli": [21, 661, 664, 1369], "look": [21, 437, 438, 878, 1275, 1285, 1288, 1377, 1430, 1433], "regardless": 21, "fact": [21, 96, 149, 408, 431, 878, 1285, 1418, 1419], "attribut": [21, 61, 62, 67, 77, 86, 89, 96, 104, 112, 147, 211, 219, 256, 269, 277, 312, 325, 334, 369, 393, 487, 497, 522, 695, 707, 715, 726, 737, 756, 768, 779, 796, 808, 819, 836, 848, 858, 867, 878, 889, 914, 926, 937, 950, 969, 980, 999, 1011, 1022, 1040, 1052, 1062, 1069, 1080, 1093, 1112, 1124, 1136, 1149, 1160, 1173, 1193, 1206, 1216, 1220, 1231, 1241, 1246, 1355, 1377, 1422, 1425, 1433], "mai": [21, 27, 34, 125, 269, 419, 422, 427, 437, 585, 627, 675, 681, 688, 878, 1011, 1052, 1080, 1124, 1285, 1291, 1296, 1304, 1339, 1371, 1374, 1382, 1409, 1422, 1423, 1424, 1425, 1430, 1433], "alreadi": [21, 96, 97, 129, 1294, 1351, 1361, 1362, 1368, 1374, 1425], "been": [21, 130, 159, 1011, 1325, 1368, 1377, 1431], "befor": [21, 97, 431, 650, 661, 667, 675, 681, 688, 1124, 1290, 1291, 1294, 1325, 1331, 1338, 1339, 1377, 1382, 1423, 1424, 1426, 1430], "For": [21, 23, 54, 55, 61, 62, 63, 64, 65, 67, 88, 96, 97, 102, 109, 117, 408, 417, 422, 427, 431, 436, 437, 447, 506, 574, 577, 585, 661, 669, 670, 671, 679, 682, 878, 1080, 1275, 1287, 1291, 1292, 1294, 1301, 1302, 1304, 1313, 1319, 1339, 1341, 1342, 1355, 1368, 1371, 1377, 1422, 1423, 1424, 1425, 1426, 1431, 1433], "interact": [21, 34, 61, 62, 108, 669, 670, 1011, 1329, 1368, 1418, 1428], "onc": [21, 67, 212, 270, 327, 383, 418, 696, 727, 769, 809, 849, 879, 927, 970, 1012, 1053, 1081, 1125, 1161, 1207, 1232, 1319, 1418, 1419, 1422, 1431], "prefer": 21, "over": [21, 96, 404, 418, 436, 437, 441, 461, 640, 688, 1124, 1296, 1330, 1339, 1342, 1377, 1382, 1418, 1419, 1423], "dump": [21, 79, 133, 260, 316, 373, 395, 416, 489, 524, 561, 717, 758, 798, 838, 869, 916, 952, 1001, 1011, 1042, 1071, 1114, 1151, 1195, 1222, 1248, 1422, 1431, 1433], "pk": [21, 79, 150, 260, 316, 373, 395, 416, 489, 524, 625, 717, 758, 798, 838, 869, 916, 952, 1001, 1042, 1071, 1114, 1151, 1195, 1222, 1248, 1422, 1431, 1433], "temporari": 21, "storag": [21, 1405, 1406], "fast": [21, 1272, 1291, 1326, 1419, 1422, 1433], "re": [21, 64, 65, 66, 703, 1342, 1382, 1403, 1418, 1422, 1430], "pwtool": [21, 1418, 1421, 1422, 1423, 1425, 1427, 1430, 1431, 1433], "read_pickl": [21, 74, 79, 133, 221, 260, 279, 316, 336, 373, 390, 395, 479, 489, 514, 524, 706, 717, 735, 758, 777, 798, 817, 838, 857, 869, 887, 916, 935, 952, 978, 1001, 1020, 1042, 1061, 1071, 1089, 1114, 1133, 1151, 1169, 1195, 1215, 1222, 1240, 1248, 1422, 1431, 1433], "load": [21, 34, 133, 408, 506, 561, 1422, 1427, 1430], "docstr": [21, 460, 547, 688], "rel": [21, 404, 627, 1284, 1423, 1424], "ed": [21, 437, 640, 1291, 1326, 1419], "pickl": [21, 74, 79, 221, 260, 279, 316, 336, 373, 390, 395, 479, 489, 514, 524, 561, 706, 717, 735, 758, 777, 798, 817, 838, 857, 869, 887, 916, 935, 952, 978, 1001, 1020, 1042, 1061, 1071, 1089, 1114, 1133, 1151, 1169, 1195, 1215, 1222, 1240, 1248, 1422, 1433], "disk": [21, 34, 1409], "direct": [21, 422, 440, 1289, 1291, 1304, 1318, 1319, 1323, 1419, 1423], "access": [21, 89, 1418, 1422, 1428, 1431, 1433], "latter": [21, 34, 1080, 1325, 1409, 1422, 1431], "would": [21, 84, 266, 322, 379, 400, 406, 422, 431, 437, 495, 530, 675, 723, 765, 805, 845, 875, 923, 958, 1008, 1049, 1077, 1121, 1124, 1157, 1202, 1228, 1255, 1269, 1339, 1371, 1374, 1418, 1423, 1425], "simpli": [21, 34, 90, 135, 437, 500, 644, 653, 658, 671, 681, 1368, 1404, 1422, 1423, 1430], "filnam": 21, "again": [21, 1011, 1423], "debug": [21, 419, 1292], "still": [21, 149, 1382, 1423, 1431], "mani": [21, 61, 62, 90, 409, 418, 419, 427, 428, 575, 661, 1124, 1288, 1290, 1294, 1339, 1377, 1419, 1423, 1425, 1427], "redund": [21, 211, 219, 269, 277, 325, 334, 1422], "inform": [21, 61, 62, 454, 1425], "_": [21, 80, 81, 96, 261, 262, 317, 318, 374, 375, 396, 397, 418, 490, 491, 525, 526, 719, 720, 760, 761, 800, 801, 840, 841, 871, 872, 918, 919, 954, 955, 1003, 1004, 1044, 1045, 1073, 1074, 1116, 1117, 1153, 1154, 1197, 1198, 1224, 1225, 1250, 1251], "where": [21, 34, 61, 62, 86, 90, 91, 96, 98, 112, 132, 141, 157, 249, 305, 362, 406, 408, 409, 411, 412, 419, 425, 427, 428, 431, 435, 437, 447, 450, 502, 506, 584, 585, 627, 640, 645, 646, 648, 649, 654, 655, 659, 660, 661, 671, 672, 673, 679, 681, 1011, 1080, 1269, 1271, 1275, 1282, 1283, 1284, 1287, 1288, 1302, 1306, 1332, 1337, 1339, 1341, 1342, 1355, 1371, 1377, 1382, 1409, 1418, 1419, 1423, 1424, 1425, 1430, 1431], "forc": [21, 104, 107, 115, 211, 219, 231, 269, 277, 288, 325, 334, 345, 422, 424, 426, 566, 648, 734, 776, 816, 848, 856, 878, 886, 899, 926, 934, 1088, 1124, 1132, 1139, 1168, 1269, 1271, 1272, 1284, 1366, 1418, 1420, 1422, 1427, 1429, 1430], "especi": [21, 136, 427, 437, 1275, 1418, 1425], "much": [21, 79, 222, 260, 269, 280, 316, 337, 373, 395, 437, 489, 524, 575, 657, 681, 717, 758, 798, 838, 848, 869, 916, 952, 1001, 1042, 1071, 1114, 1151, 1195, 1222, 1248, 1294, 1304, 1339, 1418, 1422, 1423, 1430], "structurefilepars": [21, 695, 848, 926, 1052, 1124, 1231], "drive": 21, "retriev": 21, "store": [21, 59, 61, 62, 89, 97, 572, 969, 1342, 1379, 1403, 1417, 1418, 1422, 1430, 1431], "try": [21, 147, 661, 677, 682, 1011, 1291, 1294, 1304, 1368, 1422], "default": [21, 34, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 63, 90, 96, 97, 99, 159, 163, 222, 268, 280, 324, 337, 381, 402, 418, 422, 437, 441, 456, 457, 458, 506, 568, 583, 585, 648, 657, 664, 666, 672, 675, 681, 687, 688, 691, 725, 767, 807, 847, 848, 877, 925, 960, 969, 1010, 1011, 1051, 1079, 1080, 1123, 1124, 1159, 1204, 1230, 1257, 1301, 1318, 1319, 1323, 1324, 1325, 1337, 1339, 1341, 1342, 1345, 1368, 1369, 1377, 1382, 1411, 1423, 1424, 1425, 1426, 1430, 1431, 1433], "program": [21, 34, 565, 1409], "ry": [21, 1097, 1098, 1099, 1124, 1138, 1139, 1178, 1179, 1180, 1422], "pwscf": [21, 35, 411, 414, 481, 516, 562, 563, 564, 575, 1080, 1124, 1417, 1418, 1420, 1421, 1422, 1427, 1428, 1429], "thart": [21, 753, 793, 833, 910, 1422], "get_struct": [21, 1124, 1422], "get_traj": [21, 1422, 1433], "get": [21, 125, 147, 269, 406, 437, 446, 574, 575, 677, 682, 1011, 1124, 1291, 1294, 1302, 1327, 1331, 1334, 1374, 1377, 1379, 1382, 1403, 1418, 1419, 1422, 1423, 1430, 1433], "object": [21, 53, 56, 61, 62, 64, 65, 67, 74, 79, 86, 89, 90, 93, 96, 100, 103, 104, 112, 125, 128, 133, 147, 148, 149, 161, 163, 221, 222, 249, 260, 269, 279, 280, 305, 316, 336, 337, 362, 373, 390, 395, 407, 416, 417, 430, 433, 436, 437, 442, 454, 461, 462, 465, 479, 489, 497, 514, 524, 547, 550, 551, 552, 553, 554, 555, 556, 558, 559, 560, 561, 562, 563, 564, 569, 572, 576, 577, 578, 579, 581, 582, 583, 584, 587, 588, 589, 590, 592, 593, 599, 600, 601, 602, 603, 604, 608, 609, 610, 611, 612, 613, 614, 615, 616, 617, 618, 619, 620, 640, 643, 648, 650, 686, 687, 691, 706, 707, 717, 735, 737, 758, 777, 779, 798, 817, 819, 838, 857, 858, 869, 887, 889, 916, 935, 937, 952, 961, 978, 980, 1001, 1020, 1022, 1042, 1061, 1062, 1071, 1089, 1093, 1114, 1124, 1133, 1136, 1151, 1169, 1173, 1195, 1215, 1216, 1222, 1240, 1241, 1248, 1290, 1294, 1301, 1313, 1318, 1322, 1324, 1325, 1326, 1341, 1342, 1377, 1381, 1382, 1403, 1409, 1411, 1412, 1413, 1414, 1415, 1416, 1418, 1422, 1428, 1433], "standard": [21, 159, 1124, 1343], "ev": [21, 123, 211, 228, 269, 285, 325, 342, 467, 468, 471, 480, 494, 497, 506, 515, 529, 537, 538, 566, 577, 648, 985, 1027, 1124, 1377, 1382, 1389, 1390, 1422, 1433], "ang": [21, 123, 211, 222, 269, 280, 325, 337, 423, 434, 437, 467, 468, 480, 497, 498, 501, 504, 506, 515, 537, 538, 566, 736, 738, 754, 778, 780, 794, 818, 820, 834, 1080, 1124, 1377, 1433], "f": [21, 38, 39, 61, 62, 64, 65, 66, 211, 269, 325, 471, 497, 503, 565, 577, 647, 648, 650, 652, 656, 657, 662, 679, 681, 751, 791, 831, 1291, 1301, 1302, 1303, 1309, 1325, 1329, 1331, 1377, 1378, 1379, 1382, 1395, 1398, 1422, 1423, 1424, 1425, 1431, 1433], "pro": 21, "simplic": 21, "theori": [21, 23, 1418, 1420, 1429], "can": [21, 34, 54, 55, 60, 61, 62, 63, 67, 93, 96, 97, 99, 151, 159, 222, 239, 269, 280, 295, 337, 352, 404, 406, 409, 418, 424, 428, 437, 440, 441, 447, 452, 462, 471, 506, 565, 568, 569, 574, 575, 576, 583, 627, 631, 648, 650, 657, 661, 664, 672, 677, 681, 688, 1080, 1124, 1269, 1271, 1272, 1275, 1325, 1336, 1339, 1342, 1364, 1368, 1371, 1374, 1377, 1379, 1382, 1418, 1419, 1421, 1422, 1425, 1426, 1430, 1431, 1433], "delet": [21, 34, 99, 219, 277, 334, 568, 1409], "point": [21, 54, 55, 61, 62, 63, 104, 112, 127, 132, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 422, 423, 432, 437, 446, 463, 464, 471, 481, 497, 506, 516, 532, 534, 544, 545, 546, 548, 554, 556, 572, 573, 574, 575, 577, 627, 632, 637, 638, 642, 648, 649, 650, 651, 652, 657, 661, 664, 665, 671, 677, 678, 679, 681, 682, 689, 690, 692, 693, 694, 926, 968, 1205, 1261, 1263, 1266, 1267, 1268, 1270, 1278, 1281, 1283, 1284, 1287, 1288, 1298, 1301, 1302, 1303, 1304, 1305, 1306, 1308, 1310, 1318, 1319, 1323, 1327, 1331, 1332, 1334, 1339, 1377, 1378, 1380, 1391, 1392, 1393, 1395, 1396, 1397, 1400, 1401, 1402, 1423, 1425, 1427, 1430, 1431], "assum": [21, 90, 98, 269, 431, 437, 567, 577, 643, 671, 672, 926, 1124, 1275, 1284, 1339, 1342, 1382, 1419, 1423, 1425, 1430, 1431], "extract": [21, 640, 687, 848, 1011, 1052, 1283, 1285, 1332, 1353, 1357, 1422, 1428, 1433], "con": 21, "full": [21, 90, 93, 635, 1278, 1281, 1423], "potenti": [21, 59, 104, 985, 1027], "big": [21, 34, 422, 423, 437, 441, 1294, 1330, 1339, 1417, 1422, 1425, 1429], "hold": [21, 90, 406, 424, 657, 679, 1302, 1331, 1377], "larg": [21, 419, 1294, 1325, 1382, 1418, 1425], "compress": [21, 1431], "slow": [21, 34, 419, 458, 1292, 1309, 1326], "what": [21, 90, 126, 269, 648, 681, 878, 1124, 1323, 1339, 1350, 1368, 1377, 1381, 1422, 1423, 1430, 1431, 1433], "NOT": [21, 97, 136, 159, 409, 418, 1080, 1382, 1423, 1424, 1430], "sinc": [21, 159, 423, 848, 1080, 1326, 1377, 1405, 1418, 1422, 1423, 1425], "doesn": [21, 97, 437, 574, 1339, 1368, 1377, 1380, 1419, 1425, 1430], "save": [21, 79, 260, 316, 373, 395, 447, 489, 524, 717, 758, 798, 838, 869, 916, 952, 1001, 1042, 1071, 1114, 1151, 1195, 1222, 1248, 1406, 1433], "empti": [21, 61, 62, 64, 65, 66, 131, 150, 455, 565, 575, 577, 596, 597, 598, 621, 622, 624, 625, 1080, 1313], "handi": [22, 1418, 1431], "construct": [22, 61, 62, 67, 96, 547, 574, 577, 661, 1427], "string": [22, 36, 37, 38, 53, 54, 55, 63, 67, 84, 90, 96, 98, 112, 130, 136, 140, 144, 149, 157, 159, 160, 161, 163, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 266, 269, 322, 325, 379, 400, 408, 427, 428, 432, 437, 447, 463, 464, 495, 506, 530, 532, 534, 544, 545, 546, 548, 572, 576, 584, 585, 632, 637, 638, 678, 680, 691, 692, 693, 694, 723, 765, 805, 845, 875, 923, 958, 968, 1008, 1049, 1077, 1121, 1157, 1202, 1205, 1228, 1255, 1261, 1263, 1266, 1267, 1268, 1269, 1271, 1272, 1273, 1274, 1278, 1281, 1294, 1298, 1324, 1325, 1328, 1331, 1337, 1341, 1342, 1360, 1364, 1366, 1368, 1371, 1375, 1377, 1391, 1392, 1393, 1396, 1397, 1400, 1401, 1402, 1405, 1406, 1411, 1425, 1433], "build": [22, 112, 427, 438, 440, 679, 1011, 1318, 1319, 1321, 1325, 1368, 1422, 1428, 1430, 1433], "reader": 22, "qe": [22, 573, 1124, 1276, 1279, 1287, 1288, 1427, 1428, 1431, 1433], "postprocess": [22, 1417], "output": [22, 23, 34, 59, 112, 151, 408, 447, 567, 570, 577, 768, 848, 878, 926, 969, 1011, 1080, 1124, 1284, 1285, 1409, 1417, 1418, 1420, 1424, 1427, 1428, 1429], "matdyn": [22, 1276, 1279, 1282, 1287, 1288, 1424, 1427], "dynmat": [22, 1284, 1285], "calcul": [23, 35, 96, 97, 211, 251, 269, 307, 325, 364, 406, 420, 422, 423, 428, 435, 437, 446, 447, 452, 456, 467, 481, 497, 502, 506, 516, 537, 569, 572, 575, 576, 577, 631, 643, 645, 646, 654, 655, 659, 660, 661, 669, 670, 671, 707, 737, 779, 819, 858, 889, 926, 937, 969, 980, 1022, 1062, 1080, 1093, 1124, 1136, 1160, 1173, 1216, 1241, 1287, 1290, 1292, 1339, 1377, 1378, 1379, 1380, 1382, 1399, 1417, 1418, 1419, 1420, 1422, 1424, 1428, 1429, 1430, 1431], "phonon": [23, 575, 634, 635, 636, 639, 1276, 1279, 1283, 1284, 1287, 1288, 1291, 1377, 1382, 1417, 1418, 1420, 1424, 1428, 1429, 1431, 1433], "densiti": [23, 1304, 1382, 1418, 1423, 1424, 1428], "pdo": [23, 1289, 1293, 1330, 1423, 1424], "pars": [23, 27, 35, 67, 79, 260, 316, 373, 395, 462, 489, 524, 547, 550, 551, 552, 553, 554, 555, 556, 558, 559, 560, 562, 563, 564, 1284, 1285, 1287, 1288, 1417, 1418, 1420, 1426, 1427, 1428, 1429], "format": [23, 61, 62, 98, 144, 157, 506, 552, 558, 569, 576, 577, 648, 726, 969, 1284, 1347, 1424, 1431], "py": [23, 67, 96, 211, 575, 625, 648, 682, 1275, 1287, 1374, 1377, 1423, 1424, 1425, 1427, 1430, 1431, 1433], "exampl": [23, 56, 58, 61, 62, 64, 65, 67, 72, 79, 89, 90, 96, 98, 104, 112, 125, 126, 130, 131, 134, 139, 144, 157, 158, 159, 161, 217, 260, 269, 275, 316, 332, 373, 388, 395, 406, 416, 418, 419, 422, 423, 424, 426, 427, 429, 434, 436, 437, 440, 441, 446, 452, 456, 457, 458, 462, 477, 489, 497, 506, 512, 524, 557, 575, 577, 583, 585, 594, 595, 628, 629, 630, 631, 640, 648, 650, 652, 657, 667, 672, 676, 677, 679, 686, 687, 688, 701, 703, 717, 732, 758, 774, 798, 814, 838, 854, 869, 878, 884, 916, 932, 952, 975, 1001, 1011, 1017, 1042, 1058, 1071, 1086, 1114, 1130, 1151, 1166, 1195, 1212, 1222, 1237, 1248, 1260, 1271, 1273, 1275, 1283, 1287, 1288, 1291, 1294, 1301, 1313, 1318, 1319, 1325, 1328, 1329, 1331, 1332, 1337, 1339, 1341, 1342, 1344, 1355, 1356, 1368, 1369, 1370, 1371, 1377, 1380, 1399, 1403, 1409, 1419, 1421, 1422, 1423, 1425, 1427, 1430, 1431, 1433], "overview": [23, 1417], "code": [23, 59, 67, 127, 437, 471, 481, 516, 642, 1269, 1270, 1403, 1417, 1418, 1419, 1420, 1423, 1425, 1428, 1429, 1430, 1433], "doc": [23, 112, 506, 547, 566, 1325, 1328, 1341, 1425, 1433], "sourc": [23, 34, 56, 57, 58, 59, 60, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 110, 111, 112, 118, 119, 120, 121, 122, 123, 124, 125, 126, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 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1420, 1422, 1428, 1429], "autocorrel": [23, 1326, 1417, 1420, 1428, 1429], "vibrat": [23, 1382, 1423], "spectrum": [23, 1291, 1420, 1429], "fourier": [23, 1331, 1423, 1430], "radial": [25, 437, 1301, 1417, 1420, 1428, 1429, 1433], "basi": [25, 409, 412, 418, 434, 435, 452, 481, 516, 565, 1301, 1417, 1419, 1420, 1428, 1429, 1433], "regress": [25, 648, 1301, 1417, 1420, 1429, 1433], "interpol": [25, 426, 577, 643, 648, 657, 664, 673, 682, 1291, 1301, 1304, 1321, 1377, 1417, 1420, 1423, 1428, 1429], "detail": [25, 568, 1339, 1377, 1417, 1429], "procress": 28, "fft": [28, 1291, 1325, 1326, 1328, 1329, 1330, 1331, 1423, 1428], "correl": [28, 437, 1326, 1420, 1429], "mostli": [28, 419, 422, 1304, 1326, 1417, 1430], "textbook": [28, 1423], "refer": [28, 61, 62, 151, 418, 435, 436, 437, 450, 458, 566, 569, 571, 576, 666, 695, 1291, 1292, 1302, 1325, 1326, 1328, 1330, 1339, 1341, 1399, 1417, 1423, 1430], "plu": [28, 657], "util": [28, 1431], "quasi": [31, 1417, 1428, 1429], "harmon": [31, 1382, 1417, 1428, 1429], "approxim": [31, 1377, 1382, 1395, 1417, 1428, 1429], "thermal": [31, 1377, 1379, 1399, 1431], "expans": [31, 145, 1377, 1419, 1431], "meant": [34, 1403], "quick": [34, 669, 670, 1417, 1429], "displai": [34, 408, 447, 1409], "actual": [34, 61, 62, 90, 150, 151, 575, 648, 664, 1080, 1275, 1330, 1339, 1341, 1342, 1343, 1419, 1423, 1425, 1430, 1431], "callabl": [34, 90, 547, 631, 675, 1301, 1369, 1377, 1381, 1382, 1399, 1409], "instanc": [34, 54, 55, 56, 63, 86, 87, 91, 95, 96, 134, 164, 222, 230, 280, 287, 337, 344, 406, 417, 420, 424, 437, 454, 497, 506, 565, 575, 583, 584, 627, 628, 629, 648, 661, 677, 1080, 1300, 1318, 1323, 1342, 1368, 1369, 1372, 1377, 1407, 1409, 1422, 1423, 1425, 1431], "viewfactori": [34, 1412, 1413, 1414, 1415, 1416], "signatur": [34, 664, 1290, 1326, 1377, 1381], "__call__": [34, 465, 497, 535, 547, 643, 648, 650, 652, 657, 1301, 1318, 1325, 1377, 1409], "obj": [34, 404, 415, 430, 438, 443, 566, 571, 1409, 1410], "logfil": [34, 1409, 1433], "structfil": [34, 108, 1409], "disp": [34, 159, 1287, 1409, 1427], "fals": [34, 68, 72, 77, 98, 105, 113, 116, 125, 130, 159, 160, 164, 213, 217, 222, 256, 259, 271, 275, 280, 312, 315, 328, 332, 337, 369, 371, 384, 388, 393, 406, 408, 418, 420, 421, 422, 425, 427, 428, 431, 437, 447, 456, 457, 458, 472, 477, 487, 507, 512, 522, 606, 627, 664, 666, 672, 681, 687, 688, 697, 701, 707, 715, 728, 732, 737, 756, 770, 774, 779, 796, 810, 814, 819, 836, 850, 854, 858, 867, 880, 884, 889, 914, 928, 932, 937, 950, 971, 975, 980, 999, 1013, 1017, 1022, 1040, 1054, 1058, 1062, 1069, 1082, 1086, 1090, 1093, 1112, 1124, 1126, 1130, 1134, 1136, 1149, 1162, 1166, 1170, 1173, 1193, 1208, 1212, 1216, 1220, 1233, 1237, 1241, 1246, 1291, 1294, 1296, 1300, 1325, 1331, 1333, 1345, 1351, 1368, 1379, 1382, 1403, 1407, 1409, 1421, 1423, 1433], "keepfil": [34, 1409], "tmpdir": [34, 408, 447, 1409], "tmp": [34, 408, 447, 926, 1368, 1409], "wait": [34, 158, 1409], "bg": [34, 1409], "option": [34, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 61, 62, 67, 86, 90, 96, 97, 125, 132, 211, 269, 325, 406, 408, 411, 414, 418, 420, 425, 436, 437, 438, 447, 471, 481, 516, 569, 571, 572, 575, 577, 583, 585, 648, 649, 650, 651, 675, 681, 682, 688, 878, 1011, 1080, 1124, 1277, 1278, 1280, 1281, 1290, 1294, 1296, 1306, 1318, 1319, 1326, 1332, 1341, 1342, 1343, 1344, 1345, 1347, 1351, 1356, 1358, 1361, 1368, 1369, 1371, 1377, 1379, 1382, 1409, 1429, 1433], "shell": [34, 93, 97, 131, 139, 140, 151, 158, 1409], "command": [34, 84, 93, 104, 105, 112, 113, 266, 322, 379, 400, 408, 495, 530, 723, 765, 805, 845, 875, 923, 958, 1008, 1011, 1049, 1077, 1121, 1157, 1202, 1228, 1255, 1342, 1409], "cmd": [34, 151, 1342, 1409], "paramet": [34, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 56, 58, 59, 60, 61, 62, 77, 84, 86, 90, 91, 93, 96, 97, 98, 99, 102, 104, 109, 112, 117, 123, 125, 126, 128, 130, 132, 136, 139, 141, 144, 149, 152, 157, 158, 159, 160, 161, 211, 219, 222, 256, 266, 268, 269, 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914, 950, 999, 1011, 1040, 1069, 1112, 1149, 1193, 1220, 1246, 1271, 1282, 1283, 1284, 1285, 1288, 1301, 1310, 1323, 1324, 1325, 1339, 1341, 1342, 1343, 1344, 1345, 1347, 1351, 1356, 1358, 1361, 1363, 1364, 1366, 1368, 1369, 1371, 1375, 1377, 1381, 1409, 1411], "bool": [34, 60, 97, 98, 112, 125, 130, 141, 158, 159, 160, 164, 211, 269, 325, 406, 408, 416, 418, 420, 421, 422, 425, 427, 430, 431, 437, 447, 456, 457, 458, 506, 606, 627, 650, 657, 664, 666, 671, 672, 675, 681, 687, 688, 707, 737, 779, 819, 858, 889, 937, 980, 1022, 1062, 1090, 1093, 1134, 1136, 1170, 1173, 1216, 1241, 1274, 1278, 1281, 1291, 1294, 1296, 1300, 1301, 1326, 1327, 1331, 1333, 1334, 1337, 1338, 1339, 1351, 1368, 1378, 1379, 1382, 1407, 1409], "content": [34, 112, 132, 1409], "keep": [34, 1330, 1374, 1409], "temp": [34, 99, 108, 408, 634, 635, 636, 639, 1011, 1382, 1386, 1388, 1389, 1390, 1399, 1409], "pass": [34, 59, 90, 96, 222, 269, 280, 337, 430, 502, 547, 550, 551, 552, 553, 554, 555, 556, 558, 559, 560, 562, 563, 564, 575, 583, 628, 629, 645, 646, 648, 654, 655, 659, 660, 688, 707, 737, 779, 819, 858, 889, 937, 980, 1022, 1062, 1093, 1124, 1136, 1173, 1216, 1241, 1269, 1290, 1325, 1345, 1368, 1374, 1375, 1377, 1409], "common": [34, 35, 56, 90, 409, 437, 460, 648, 1269, 1409, 1421, 1422, 1425, 1427, 1428, 1433], "exit": [34, 1409], "mode": [34, 61, 62, 90, 91, 96, 97, 98, 139, 159, 568, 1282, 1284, 1285, 1288, 1325, 1331, 1368, 1409, 1418, 1421, 1427, 1430], "alia": [34, 61, 62, 127, 549, 580, 642, 1270, 1409], "just": [34, 89, 90, 410, 438, 451, 462, 500, 644, 653, 658, 664, 672, 1124, 1318, 1325, 1332, 1377, 1409, 1421, 1422, 1423, 1431, 1433], "right": [34, 60, 595, 627, 1314, 1368, 1409, 1423, 1425], "complain": [34, 1409], "view_vmd_xyz": [34, 1430], "view_vmd_axsf": [34, 1430, 1433], "To": [34, 61, 62, 151, 446, 568, 577, 679, 926, 1124, 1325, 1332, 1343, 1351, 1409, 1423, 1424, 1426, 1430, 1433], "tcl": [34, 408, 1433], "script": [34, 96, 97, 408, 447, 1011, 1426, 1427, 1428, 1430, 1433], "struct": [34, 108, 112, 222, 280, 337, 404, 406, 420, 427, 428, 429, 547, 565, 567, 569, 570, 576, 1011, 1080, 1294, 1296, 1374, 1375, 1409, 1431, 1433], "xyz": [34, 571, 878, 1011, 1426, 1428], "tr": [34, 404, 416, 417, 424, 426, 436, 441, 1080, 1291, 1422, 1426, 1433], "cry": [34, 35, 104, 112, 1011, 1080, 1124, 1275, 1294, 1339, 1377, 1421, 1422, 1424, 1426, 1427, 1428, 1430, 1431, 1433], "case": [34, 59, 67, 90, 132, 149, 150, 159, 160, 222, 280, 337, 404, 418, 419, 425, 437, 440, 447, 462, 575, 584, 648, 652, 672, 688, 848, 878, 900, 941, 1080, 1124, 1275, 1291, 1304, 1323, 1325, 1330, 1339, 1341, 1368, 1374, 1377, 1380, 1403, 1420, 1423, 1425, 1429, 1430, 1431], "take": [34, 60, 90, 161, 429, 436, 437, 687, 1294, 1433], "veri": [34, 67, 269, 441, 481, 516, 675, 681, 848, 878, 1052, 1291, 1304, 1339, 1377, 1382, 1418, 1425, 1431, 1433], "long": [34, 437, 446, 1339, 1341, 1419, 1423, 1425, 1433], "data": [34, 53, 61, 62, 67, 86, 98, 163, 219, 277, 334, 408, 437, 454, 461, 471, 480, 481, 506, 515, 516, 575, 577, 579, 582, 594, 607, 643, 648, 649, 652, 657, 661, 664, 677, 679, 681, 689, 691, 695, 707, 737, 779, 819, 858, 889, 937, 980, 1011, 1022, 1062, 1093, 1136, 1173, 1216, 1241, 1291, 1301, 1304, 1318, 1319, 1324, 1330, 1332, 1339, 1343, 1353, 1364, 1374, 1377, 1382, 1411, 1417, 1418, 1420, 1422, 1428, 1429, 1430, 1431], "smth": [34, 81, 262, 318, 375, 397, 418, 425, 427, 491, 526, 568, 720, 761, 801, 841, 872, 919, 955, 1004, 1045, 1052, 1074, 1117, 1154, 1198, 1225, 1251], "new": [34, 53, 64, 65, 66, 96, 97, 159, 163, 403, 404, 418, 419, 455, 481, 516, 568, 579, 582, 596, 597, 598, 621, 622, 624, 625, 627, 667, 681, 691, 1011, 1290, 1313, 1324, 1345, 1351, 1368, 1411, 1419, 1422, 1426, 1433], "waitfor": 34, "want": [34, 89, 90, 222, 280, 337, 418, 427, 437, 568, 575, 585, 1052, 1124, 1275, 1290, 1296, 1368, 1419, 1422, 1425, 1430, 1433], "directli": [34, 437, 585, 681, 1342, 1422, 1433], "axsf": [34, 408, 1284, 1409, 1428], "type": [34, 37, 41, 42, 43, 44, 45, 46, 48, 49, 50, 51, 52, 56, 58, 59, 61, 62, 108, 112, 123, 125, 126, 127, 128, 136, 141, 152, 157, 159, 160, 239, 250, 295, 306, 352, 363, 404, 406, 408, 409, 411, 412, 417, 418, 421, 423, 424, 425, 426, 427, 431, 434, 435, 436, 438, 440, 441, 444, 445, 448, 449, 450, 452, 454, 456, 457, 458, 459, 471, 502, 550, 551, 552, 553, 554, 555, 556, 558, 559, 560, 562, 563, 564, 565, 574, 576, 607, 623, 627, 628, 629, 634, 635, 640, 642, 645, 646, 648, 649, 651, 654, 655, 659, 660, 661, 665, 669, 670, 671, 675, 677, 679, 681, 683, 684, 686, 687, 689, 690, 878, 1011, 1270, 1271, 1272, 1273, 1275, 1282, 1290, 1292, 1295, 1296, 1302, 1303, 1306, 1308, 1319, 1323, 1326, 1327, 1328, 1329, 1333, 1334, 1337, 1338, 1339, 1341, 1342, 1343, 1345, 1353, 1364, 1366, 1368, 1369, 1371, 1372, 1373, 1374, 1377, 1378, 1379, 1417, 1426, 1427], "xsf": [34, 408, 447, 566], "molid": 34, "ca_salt": 34, "trick": [34, 1272, 1423], "manual": [34, 1377, 1403, 1422, 1430, 1431], "Or": [34, 661, 1318, 1433], "place": [34, 58, 86, 93, 416, 418, 419, 425, 430, 431, 440, 574, 575, 585, 627, 657, 677, 1325], "line": [34, 56, 59, 158, 565, 583, 584, 594, 627, 900, 941, 1011, 1288, 1427], "script_to_execut": 34, "_dcd": 35, "_flib": [35, 406, 420, 421, 665, 1290, 1326, 1430], "arrayio": [35, 1269], "atomic_data": [35, 1294, 1373], "batch": [35, 1418, 1421, 1428, 1431], "comb": [35, 96, 1371], "config": [35, 57, 128], "constant": [35, 98, 409, 412, 436, 450, 497, 683, 684, 1275, 1291, 1318, 1323, 1339, 1422, 1424, 1425, 1427, 1431], "dcd": [35, 552, 558, 726, 961, 969, 1011, 1433], "decor": 35, "eo": [35, 1377, 1428, 1430], "kpath": [35, 1287, 1427], "mpl": [35, 575, 648, 677, 1301, 1325, 1377, 1427, 1428, 1433], "mttk": 35, "num": [35, 132, 427, 428, 577, 623, 1332, 1377, 1399, 1425, 1428, 1433], "pydo": [35, 1337, 1423, 1424, 1428, 1430], "random": [35, 61, 62, 418, 575, 594, 677, 687, 1319, 1328, 1339, 1430, 1433], "rbf": [35, 648, 682, 1420, 1428, 1429, 1433], "core": [35, 157, 428, 1124, 1373, 1422, 1430], "hyperopt": [35, 1425], "signal": [35, 441, 1291, 1417, 1423, 1428, 1429], "sql": [35, 86, 90, 91, 96, 1421, 1428], "symmetri": [35, 211, 427, 565, 570, 1275, 1428, 1431, 1433], "thermo": [35, 1011, 1428, 1431], "timer": 35, "verbos": [35, 408, 447, 506, 1124, 1294, 1382], "visual": [35, 429, 1418, 1428, 1433], "fortran": [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 61, 62, 136, 457, 1274, 1290, 1326, 1328, 1417, 1429], "wrapper": [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 161, 406, 416, 420, 421, 447, 457, 657, 665, 1286, 1289, 1293, 1423, 1428], "1024": [36, 37, 38], "int": [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 54, 55, 58, 59, 61, 62, 63, 97, 144, 155, 164, 408, 422, 427, 436, 438, 440, 441, 447, 467, 471, 497, 537, 574, 631, 650, 664, 667, 677, 681, 682, 684, 686, 687, 688, 689, 690, 1269, 1275, 1282, 1283, 1284, 1285, 1288, 1290, 1291, 1292, 1300, 1301, 1325, 1326, 1327, 1332, 1334, 1336, 1337, 1339, 1341, 1351, 1375, 1382, 1395, 1407], "float": [36, 40, 42, 54, 55, 61, 62, 63, 98, 112, 127, 136, 141, 144, 157, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 219, 269, 277, 325, 334, 404, 406, 408, 411, 414, 422, 427, 432, 435, 437, 447, 463, 464, 532, 534, 544, 545, 546, 548, 577, 632, 637, 638, 642, 657, 661, 666, 672, 675, 678, 683, 684, 692, 693, 694, 968, 1205, 1261, 1263, 1266, 1267, 1268, 1270, 1271, 1273, 1291, 1294, 1298, 1301, 1314, 1315, 1316, 1325, 1327, 1329, 1331, 1332, 1333, 1334, 1341, 1342, 1366, 1369, 1370, 1371, 1372, 1382, 1391, 1392, 1393, 1395, 1396, 1397, 1398, 1399, 1400, 1401, 1402], "rank": [38, 39, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 418, 1290, 1326], "d": [38, 39, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 64, 65, 66, 127, 437, 438, 471, 543, 567, 624, 642, 652, 666, 1270, 1287, 1290, 1301, 1313, 1326, 1329, 1377, 1426, 1427], "bound": [38, 39, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 86, 627, 1011, 1290, 1294, 1323, 1326], "6": [38, 39, 61, 62, 64, 65, 112, 123, 125, 175, 189, 198, 200, 211, 269, 325, 409, 410, 411, 412, 414, 418, 422, 423, 427, 445, 449, 450, 451, 456, 458, 640, 648, 686, 900, 941, 969, 1275, 1285, 1287, 1295, 1326, 1328, 1332, 1337, 1339, 1399, 1400, 1425, 1430, 1431, 1433], "bytes_or_buff": [53, 163, 691, 1324, 1411], "encod": [53, 163, 691, 1324, 1341, 1411], "error": [53, 67, 151, 163, 657, 661, 691, 1275, 1305, 1318, 1319, 1321, 1323, 1324, 1411, 1425], "creat": [53, 61, 62, 66, 96, 97, 100, 150, 163, 406, 422, 423, 427, 437, 438, 454, 455, 461, 568, 575, 596, 597, 598, 621, 622, 623, 624, 625, 630, 640, 672, 691, 1011, 1294, 1295, 1296, 1304, 1324, 1339, 1341, 1347, 1356, 1368, 1377, 1409, 1411, 1412, 1413, 1414, 1415, 1416, 1425, 1433], "given": [53, 54, 55, 61, 62, 63, 66, 163, 211, 269, 325, 422, 423, 437, 455, 574, 583, 596, 597, 598, 621, 622, 624, 625, 648, 651, 661, 691, 1304, 1324, 1332, 1374, 1375, 1377, 1382, 1411, 1417, 1429], "specifi": [53, 66, 90, 144, 157, 163, 455, 584, 596, 597, 598, 621, 622, 624, 625, 691, 1324, 1325, 1371, 1411, 1424], "must": [53, 54, 55, 56, 63, 66, 67, 159, 163, 222, 280, 337, 404, 418, 419, 435, 437, 455, 577, 596, 597, 598, 621, 622, 624, 625, 650, 657, 661, 669, 670, 686, 687, 691, 878, 926, 969, 1260, 1269, 1271, 1272, 1301, 1324, 1325, 1339, 1342, 1351, 1377, 1382, 1411, 1423, 1424, 1425, 1430], "expos": [53, 61, 62, 163, 575, 691, 1324, 1411], "buffer": [53, 61, 62, 163, 691, 1324, 1341, 1411], "decod": [53, 163, 691, 1324, 1411], "handler": [53, 163, 691, 1324, 1411], "otherwis": [53, 163, 164, 422, 577, 691, 1124, 1290, 1300, 1324, 1407, 1411], "result": [53, 72, 96, 97, 98, 163, 217, 275, 332, 388, 408, 422, 437, 438, 447, 477, 512, 648, 661, 681, 688, 691, 701, 732, 774, 814, 854, 884, 932, 975, 1011, 1017, 1058, 1086, 1130, 1166, 1212, 1237, 1291, 1304, 1324, 1337, 1339, 1353, 1371, 1377, 1379, 1380, 1382, 1411, 1419, 1422, 1423, 1425, 1430, 1431, 1433], "__str__": [53, 163, 691, 1324, 1411], "repr": [53, 144, 163, 691, 1324, 1411], "sy": [53, 163, 404, 412, 418, 437, 625, 691, 1324, 1411], "getdefaultencod": [53, 163, 691, 1324, 1411], "strict": [53, 163, 691, 1052, 1324, 1411], "integ": [54, 55, 61, 62, 63, 132, 160, 250, 306, 363, 422, 440, 672, 685, 687, 1336, 1341, 1371, 1373], "10": [54, 55, 62, 63, 64, 65, 98, 113, 165, 166, 210, 239, 245, 250, 269, 295, 301, 306, 352, 358, 363, 418, 423, 427, 435, 436, 437, 454, 455, 463, 481, 516, 574, 577, 595, 630, 631, 640, 648, 652, 657, 677, 686, 687, 692, 693, 926, 1285, 1301, 1304, 1309, 1325, 1329, 1332, 1337, 1339, 1422, 1423, 1425, 1426, 1433], "argument": [54, 55, 63, 64, 65, 66, 102, 109, 117, 161, 164, 269, 429, 455, 462, 596, 597, 598, 621, 622, 624, 625, 650, 675, 1290, 1300, 1313, 1326, 1407, 1423], "__int__": [54, 55, 63], "truncat": [54, 55, 63, 1342, 1426], "toward": [54, 55, 63], "zero": [54, 55, 61, 62, 63, 141, 422, 436, 447, 481, 516, 1291, 1321, 1325, 1326, 1337, 1339, 1380, 1382, 1395, 1399, 1423, 1425], "byte": [54, 55, 61, 62, 63, 456, 1342], "bytearrai": [54, 55, 63], "repres": [54, 55, 61, 62, 63, 86, 90, 96, 136, 161, 230, 269, 287, 344, 461, 640, 1341, 1422, 1431], "liter": [54, 55, 63], "preced": [54, 55, 63], "surround": [54, 55, 63], "valid": [54, 55, 63, 80, 261, 317, 374, 396, 406, 490, 525, 719, 760, 800, 840, 871, 918, 954, 1003, 1044, 1073, 1116, 1153, 1197, 1224, 1250, 1318, 1319, 1323, 1377, 1382, 1425], "36": [54, 55, 61, 62, 63, 64, 65], "mean": [54, 55, 63, 436, 565, 648, 688, 1272, 1294, 1301, 1309, 1310, 1320, 1371, 1424, 1425], "interpret": [54, 55, 61, 62, 63], "0b100": [54, 55, 63], "fh": [56, 57, 59, 147, 462], "header_maxlin": [56, 57, 59], "header_com": [56, 57, 59], "ini": [56, 57, 60], "style": [56, 57, 60, 61, 62, 90, 456, 458, 571, 1275, 1430], "header": [56, 59, 60, 96, 456, 457, 459, 547, 1011, 1269, 1287, 1343, 1344, 1347, 1356, 1365, 1368, 1371, 1430], "configpars": [56, 128], "handl": [56, 57, 132, 136, 151, 425, 437, 506, 568, 584, 652, 672, 677, 681, 1269, 1339, 1377, 1428, 1433], "readabl": 56, "max": [56, 67, 408, 437, 447, 497, 669, 670, 676, 1294, 1338, 1358], "down": [56, 1331], "top": [56, 96, 585, 595, 627, 1124, 1419], "comment": [56, 59, 60, 437, 565, 878, 1269, 1427], "sign": [56, 123, 127, 642, 1270], "w": [56, 61, 62, 64, 65, 66, 96, 97, 150, 211, 269, 325, 404, 409, 410, 412, 435, 436, 437, 451, 568, 627, 634, 648, 649, 681, 900, 941, 1124, 1273, 1301, 1304, 1321, 1325, 1326, 1327, 1334, 1368, 1379, 1421, 1423, 1425, 1431], "cat": 56, "txt": [56, 59, 60, 79, 90, 139, 140, 159, 260, 316, 373, 395, 462, 489, 524, 717, 758, 798, 838, 869, 916, 952, 1001, 1042, 1071, 1114, 1151, 1195, 1222, 1248, 1258, 1259, 1262, 1264, 1265, 1269, 1427, 1430], "axi": [56, 58, 59, 60, 80, 81, 96, 112, 261, 262, 317, 318, 325, 374, 375, 396, 397, 408, 409, 410, 413, 418, 419, 422, 424, 431, 436, 437, 446, 447, 451, 453, 468, 490, 491, 525, 526, 538, 575, 583, 584, 585, 595, 627, 628, 664, 667, 684, 686, 687, 688, 719, 720, 760, 761, 800, 801, 840, 841, 871, 872, 918, 919, 954, 955, 1003, 1004, 1044, 1045, 1073, 1074, 1116, 1117, 1124, 1153, 1154, 1197, 1198, 1224, 1225, 1250, 1251, 1260, 1269, 1291, 1319, 1325, 1326, 1330, 1332, 1335, 1337, 1339, 1377, 1378, 1382, 1399, 1419, 1423, 1424, 1431], "_get_header_config": 56, "0x2c52320": 56, "arr": [58, 60, 126, 141, 157, 418, 446, 640, 667, 672, 677, 683, 684, 688, 1330, 1335, 1337, 1339], "reshap": [58, 59, 667, 686, 1301, 1337], "2d": [58, 59, 60, 96, 98, 126, 157, 410, 418, 419, 420, 428, 431, 440, 451, 480, 506, 515, 577, 583, 607, 628, 629, 640, 648, 665, 667, 673, 677, 679, 682, 689, 878, 888, 936, 1091, 1171, 1260, 1269, 1288, 1301, 1302, 1303, 1308, 1337, 1353, 1377, 1378, 1419, 1433], "chunk": [58, 60, 1269, 1339], "align": [58, 404, 419, 969, 1011, 1425], "along": [58, 60, 81, 96, 262, 318, 325, 375, 397, 409, 418, 419, 421, 422, 424, 436, 441, 446, 491, 526, 574, 575, 628, 667, 684, 688, 690, 720, 761, 801, 841, 872, 919, 955, 1004, 1045, 1074, 1117, 1124, 1154, 1198, 1225, 1251, 1269, 1275, 1291, 1319, 1330, 1335, 1337, 1339, 1378, 1405, 1419, 1423], "tupl": [58, 59, 61, 62, 149, 242, 298, 355, 438, 575, 584, 648, 686, 687, 688, 1269, 1325, 1347, 1357, 1373, 1376], "target": [58, 90, 91, 97, 422, 566, 571, 648, 1294, 1417, 1430, 1431], "arr3d": 58, "50": [58, 62, 64, 65, 426, 437, 497, 577, 627, 652, 1294, 1301, 1325, 1339, 1369, 1370, 1426, 1427, 1431, 1433], "shape_2d_chunk": 58, "maxdim": [59, 60], "kwarg": [59, 64, 65, 96, 139, 156, 471, 480, 515, 575, 585, 628, 657, 1301, 1313, 1348, 1349, 1350, 1353, 1354, 1355, 1357, 1359, 1383, 1384, 1385, 1387], "np": [59, 61, 62, 64, 65, 66, 98, 112, 125, 157, 161, 269, 406, 418, 419, 423, 437, 438, 452, 575, 577, 628, 640, 648, 652, 676, 677, 681, 682, 686, 687, 688, 1260, 1269, 1287, 1301, 1325, 1328, 1339, 1377, 1421, 1422, 1423, 1427, 1430, 1431, 1433], "loadtxt": [59, 1269, 1287, 1427], "consecut": 59, "molecular": [59, 878, 1409, 1412, 1413, 1414, 1415, 1416, 1428], "writetxt": [59, 1269], "determin": [59, 159, 1291, 1294, 1339, 1341, 1369, 1374, 1377, 1420, 1429], "origin": [59, 98, 438, 462, 1368], "accordingli": [59, 1422], "exist": [59, 67, 84, 89, 96, 97, 140, 266, 322, 379, 400, 437, 495, 530, 568, 723, 765, 805, 845, 875, 923, 958, 1008, 1049, 1077, 1121, 1157, 1202, 1228, 1255, 1345, 1351, 1368, 1421, 1423], "shoot": 59, "yourself": [59, 437, 447], "foot": 59, "care": [59, 1325, 1433], "normal": [59, 159, 404, 418, 436, 437, 471, 657, 675, 683, 684, 900, 941, 1291, 1304, 1318, 1321, 1326, 1333, 1339, 1382, 1424, 1425], "special": [59, 159, 419, 572, 574, 575, 652, 848, 1080, 1124, 1351, 1417, 1418, 1423, 1427, 1429, 1430], "file_lik": 59, "arg": [59, 89, 103, 122, 124, 129, 143, 146, 156, 269, 325, 420, 431, 462, 480, 515, 547, 549, 550, 551, 552, 553, 554, 555, 556, 558, 559, 560, 562, 563, 564, 579, 582, 626, 628, 650, 652, 657, 663, 664, 695, 726, 768, 808, 848, 878, 926, 969, 1052, 1160, 1286, 1289, 1293, 1299, 1301, 1312, 1348, 1349, 1350, 1353, 1354, 1355, 1357, 1359, 1383, 1384, 1385, 1387, 1409, 1430], "weird": [59, 1382], "etc": [59, 61, 62, 93, 96, 222, 280, 337, 467, 537, 577, 583, 648, 657, 878, 1011, 1124, 1275, 1377, 1426, 1431, 1433], "nd": [59, 60, 64, 65, 66, 141, 427, 628, 640, 648, 650, 671, 681, 682, 688, 1337, 1339, 1377, 1425], "fn": [60, 137, 138, 139, 140, 150, 408, 456, 457, 458, 459, 557, 568], "info": [60, 128, 878], "readtxt": 60, "restor": 60, "highest": 60, "dim": [60, 418, 438, 439, 648, 665, 679, 689, 1283, 1301, 1306, 1339, 1428], "28": [61, 62, 64, 65], "96": [61, 62, 64, 65], "84": [61, 62, 64, 65], "76": [61, 62, 64, 65, 1421], "71": [61, 62, 64, 65, 471], "66": [61, 64, 65, 157], "57": [61, 64, 65, 435, 437], "58": [61, 62, 64, 65], "41": [61, 64, 65], "21": [61, 64, 65, 640, 1339, 1430, 1431, 1433], "11": [61, 64, 65, 89, 127, 167, 185, 427, 464, 632, 640, 642, 686, 694, 1270, 1285, 1339, 1425, 1430], "07": [61, 62, 65], "05": [61, 65, 191, 404, 437, 447], "02": [61, 65, 1331, 1430, 1433], "06": [61, 65, 203], "03": [61, 65, 1309, 1331, 1430], "53": [61, 64, 65, 1309], "39": [61, 62, 64, 65, 157, 1309], "32": [61, 62, 64, 65, 1272, 1285, 1337], "26": [61, 62, 64, 65, 157, 1287, 1288], "24": [61, 62, 64, 65, 640, 1288], "22": [61, 62, 64, 65, 89, 157, 176, 640, 1285], "19": [61, 64, 65, 192, 193, 269, 544, 548, 640, 1261, 1285, 1396, 1422], "16": [61, 64, 65, 112, 127, 141, 157, 269, 640, 642, 1270, 1271, 1285, 1288, 1326, 1337, 1342, 1382], "95": [61, 62, 64, 65], "75": [61, 64, 65, 157, 1369, 1370], "64": [61, 62, 64, 65, 127, 642, 1270, 1285, 1309, 1337], "54": [61, 62, 64, 65, 157, 1287, 1433], "47": [61, 62, 64, 65, 1291], "46": [61, 64, 65], "42": [61, 62, 64, 65], "45": [61, 64, 65], "44": [61, 62, 64, 65, 1285], "38": [61, 62, 64, 65], "15": [61, 62, 64, 65, 98, 197, 269, 640, 648, 878, 1263, 1288, 1339, 1422], "04": [61, 65], "01": [61, 65, 1011, 1433], "99": [61, 64, 65], "98": [61, 62, 64, 65], "94": [61, 64, 65, 1399], "92": [61, 62, 64, 65, 565], "89": [61, 64, 65, 1431], "62": [61, 62, 64, 65], "51": [61, 62, 64, 65, 734, 776, 816, 856, 886, 934, 1431, 1433], "48": [61, 64, 65], "69": [61, 62, 64, 65], "ndarrai": [61, 62, 419, 425, 665, 667, 683, 686, 687, 1330], "dtype": [61, 62, 219, 277, 334, 427, 454, 577, 668, 672, 1258, 1259, 1269, 1272], "offset": [61, 62, 627, 1301, 1326], "stride": [61, 62], "order": [61, 62, 67, 233, 250, 269, 289, 306, 346, 363, 427, 437, 440, 462, 467, 471, 497, 537, 577, 640, 664, 671, 675, 677, 679, 682, 878, 1011, 1124, 1325, 1326, 1332, 1374, 1377, 1382, 1422, 1423, 1433], "multidimension": [61, 62], "homogen": [61, 62], "fix": [61, 62, 409, 419, 437, 555, 878, 1011, 1272, 1323, 1366], "size": [61, 62, 422, 423, 688, 1328, 1331, 1339, 1431], "item": [61, 62, 152, 417, 1011, 1124], "associ": [61, 62, 1405, 1406], "describ": [61, 62, 503, 647, 656, 662, 1275, 1425], "its": [61, 62], "how": [61, 62, 97, 269, 427, 437, 438, 441, 575, 661, 1275, 1288, 1330, 1339, 1377, 1420, 1423, 1429, 1431, 1433], "occupi": [61, 62], "memori": [61, 62, 437, 441, 1328, 1330, 1339, 1342, 1367, 1433], "whether": [61, 62, 150, 408, 417, 447, 547, 657, 1291, 1351], "someth": [61, 62, 640, 1011, 1423, 1425, 1427], "should": [61, 62, 93, 125, 406, 428, 436, 438, 447, 461, 506, 547, 677, 681, 878, 1124, 1321, 1325, 1326, 1339, 1341, 1371, 1377, 1379, 1382, 1423, 1425, 1430], "section": [61, 62, 128, 926, 1124, 1271, 1273, 1424, 1426, 1430], "below": [61, 62, 409, 420, 422, 427, 437, 471, 568, 595, 878, 1124, 1341, 1377, 1424, 1425, 1427, 1430, 1431], "low": [61, 62, 481, 516, 768, 848, 1124, 1325, 1330, 1425], "instanti": [61, 62], "more": [61, 62, 89, 422, 428, 437, 457, 574, 577, 579, 582, 583, 584, 675, 677, 1011, 1052, 1124, 1294, 1304, 1339, 1373, 1382, 1409, 1417, 1419, 1423, 1425, 1426, 1427, 1429, 1430, 1431], "examin": [61, 62], "__new__": [61, 62], "fill": [61, 62, 406, 499, 1330, 1345, 1351, 1368, 1433], "row": [61, 62, 98, 126, 211, 269, 325, 404, 409, 412, 418, 422, 434, 435, 438, 452, 679, 690, 1271, 1272, 1275, 1288, 1302, 1341, 1351, 1358, 1368, 1371, 1420, 1429], "major": [61, 62], "column": [61, 62, 86, 96, 418, 437, 628, 640, 679, 681, 878, 900, 941, 1011, 1052, 1271, 1285, 1341, 1343, 1344, 1345, 1351, 1353, 1355, 1357, 1361, 1368, 1369, 1371, 1420, 1429], "transpos": [61, 62, 577, 673, 1419], "flag": [61, 62, 222, 280, 337, 1430], "dictionari": [61, 62, 64, 65, 89, 90, 159, 568, 1313, 1377, 1431], "contain": [61, 62, 89, 90, 93, 125, 268, 269, 324, 381, 402, 418, 429, 452, 577, 583, 661, 669, 670, 672, 707, 725, 737, 767, 779, 807, 819, 847, 858, 877, 889, 925, 937, 960, 980, 1010, 1022, 1051, 1062, 1079, 1093, 1123, 1136, 1159, 1173, 1204, 1216, 1230, 1241, 1257, 1269, 1282, 1301, 1368, 1417, 1419, 1420, 1423, 1425, 1428, 1429], "relat": [61, 62, 112, 460, 1331, 1377, 1379, 1380, 1417, 1419, 1420, 1428, 1429], "c_contigu": [61, 62], "owndata": [61, 62], "writeabl": [61, 62], "flat": [61, 62, 577, 1377, 1425], "flatten": [61, 62, 96, 125, 148, 577, 640, 1272, 1357, 1371, 1377], "iter": [61, 62, 64, 65, 66, 97, 149, 455, 587, 588, 589, 590, 592, 593, 596, 597, 598, 599, 600, 601, 602, 603, 604, 621, 622, 624, 625, 631, 640, 1080, 1313, 1342, 1422], "assign": [61, 62, 1406], "todo": [61, 62], "flatit": [61, 62], "imag": [61, 62, 406, 408, 420, 421, 425, 435, 437, 447, 1288], "imaginari": [61, 62, 1328], "part": [61, 62, 157, 428, 1284, 1319, 1325, 1328, 1403, 1418, 1422, 1430, 1433], "real": [61, 62, 136, 423, 578, 581, 674, 681, 1284, 1288, 1341, 1344, 1356, 1366, 1369, 1371, 1423, 1424], "items": [61, 62], "nbyte": [61, 62], "requir": [61, 62, 67, 441, 1290, 1325, 1326, 1377, 1430], "step": [61, 62, 108, 408, 418, 436, 437, 447, 566, 677, 878, 1011, 1080, 1109, 1190, 1291, 1329, 1331, 1418, 1419, 1422, 1426, 1431, 1433], "move": [61, 62], "one": [61, 62, 64, 65, 86, 96, 98, 129, 159, 211, 233, 269, 289, 325, 346, 409, 417, 418, 419, 431, 437, 438, 547, 568, 574, 583, 584, 585, 627, 648, 657, 661, 671, 677, 679, 686, 687, 1011, 1124, 1275, 1282, 1283, 1291, 1313, 1318, 1337, 1341, 1357, 1377, 1379, 1409, 1418, 1419, 1421, 1422, 1423, 1425, 1426, 1427, 1430, 1431, 1433], "next": [61, 62, 98, 640, 677, 685, 1288, 1291, 1336, 1337], "contigu": [61, 62], "int16": [61, 62], "impli": [61, 62, 1425], "jump": [61, 62, 1427], "ctype": [61, 62], "properti": [61, 62, 111, 119, 461, 506, 1372, 1377, 1378, 1379, 1380, 1422, 1428, 1433], "view": [61, 62, 98, 578, 581, 687, 1371, 1417, 1422, 1429], "unless": [61, 62, 672, 1124], "leav": [61, 62, 427, 688, 1409], "alloc": [61, 62], "unchang": [61, 62, 1374, 1426], "garbag": [61, 62], "r": [61, 62, 139, 151, 211, 269, 325, 404, 408, 409, 412, 436, 437, 447, 497, 577, 583, 594, 596, 597, 598, 622, 625, 627, 648, 681, 1294, 1301, 1304, 1307, 1314, 1315, 1316, 1318, 1319, 1321, 1323, 1339, 1377, 1379, 1382, 1386, 1388, 1420, 1421, 1429, 1433], "There": [61, 62, 636, 661, 1275, 1341, 1342, 1423, 1430], "two": [61, 62, 64, 65, 96, 164, 404, 408, 419, 426, 437, 447, 481, 516, 573, 677, 1291, 1300, 1313, 1337, 1339, 1372, 1407, 1422, 1423, 1425, 1427, 1431], "No": [61, 62, 64, 65, 66, 140, 1433], "__init__": [61, 62, 67, 86, 89, 90, 93, 96, 100, 103, 104, 112, 211, 269, 325, 382, 461, 465, 471, 497, 506, 535, 547, 572, 577, 583, 640, 643, 648, 650, 652, 657, 695, 726, 768, 808, 848, 878, 926, 961, 969, 1011, 1052, 1080, 1124, 1160, 1206, 1231, 1294, 1301, 1318, 1322, 1325, 1341, 1342, 1377, 1382, 1403, 1409], "becaus": [61, 62, 481, 516, 577, 681, 1325, 1380], "fulli": [61, 62], "These": [61, 62, 462, 577, 1331, 1422], "illustr": [61, 62], "abov": [61, 62, 269, 577, 878, 1332, 1419, 1422, 1423, 1425, 1431, 1433], "easier": [61, 62, 1430], "wai": [61, 62, 96, 404, 454, 575, 969, 1011, 1272, 1418, 1422, 1423, 1430, 1431], "first": [61, 62, 70, 215, 273, 330, 386, 408, 417, 437, 446, 447, 462, 467, 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648], "At": [64, 65, 66, 1431], "au": [64, 65, 66], "ba": [64, 65, 66], "56": [64, 65], "Be": [64, 65, 66], "bh": [64, 65, 66, 598], "bi": [64, 65, 66], "bk": [64, 65, 66], "97": [64, 65, 157], "br": [64, 65, 66], "ca": [64, 65, 66, 408, 427, 447], "cd": [64, 65, 66, 598, 1426, 1430], "ce": [64, 65, 66], "cf": [64, 65, 66], "cl": [64, 65, 66, 427, 437], "17": [64, 65, 207, 208, 209, 640, 1268, 1382], "27": [64, 65, 173, 188, 233, 269, 289, 346, 734, 776, 816, 856, 886, 934, 1285, 1288, 1422], "cr": [64, 65, 66], "cu": [64, 65, 66], "db": [64, 65, 66, 96, 625, 1325, 1341, 1342, 1344, 1355, 1356, 1368], "105": [64, 65], "110": [64, 65], "dy": [64, 65, 66, 625, 1301], "er": [64, 65, 66], "68": [64, 65], "eu": [64, 65, 66], "fe": [64, 65, 66, 565], "fm": [64, 65, 66, 1433], "fr": [64, 65, 66], "ga": [64, 65, 66], "gd": [64, 65, 66, 598], "ge": [64, 65, 66], "he": [64, 65, 66], "hf": [64, 65, 66], "hg": [64, 65, 66, 625], "80": [64, 65, 112, 113, 1325], "ho": [64, 65, 66], "67": [64, 65, 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1427, 1428, 1430, 1431], "na": [64, 65, 66, 1377], "nb": [64, 65, 66, 1377], "60": [64, 65, 1294, 1325, 1332, 1421, 1422], "ne": [64, 65, 66], "ni": [64, 65, 66, 427], "93": [64, 65], "p": [64, 65, 66, 108, 437, 471, 480, 481, 504, 506, 515, 516, 565, 624, 648, 1011, 1301, 1305, 1307, 1310, 1314, 1315, 1316, 1318, 1319, 1323, 1377, 1379, 1380, 1403, 1420, 1422, 1429, 1430, 1431], "pb": [64, 65, 66, 625, 1421], "82": [64, 65, 1285], "pd": [64, 65, 66], "pm": [64, 65, 66, 625], "61": [64, 65], "po": [64, 65, 66, 726, 1426], "pr": [64, 65, 66, 625, 1323], "pu": [64, 65, 66], "ra": [64, 65, 66], "rb": [64, 65, 66], "37": [64, 65, 1287], "rf": [64, 65, 66], "104": [64, 65], "rg": [64, 65, 66], "111": [64, 65], "rh": [64, 65, 66, 598, 1419], "rn": [64, 65, 66], "86": [64, 65], "ru": [64, 65, 66], "sb": [64, 65, 66, 625], "sc": [64, 65, 66, 625], "se": [64, 65, 66], "34": [64, 65, 198, 199, 200, 1273, 1400], "sg": [64, 65, 66, 625], "si": [64, 65, 66, 239, 269, 295, 352, 1294, 1422, 1433], "sm": [64, 65, 66, 625], "sn": [64, 65, 66], "sr": [64, 65, 66, 625], "ta": [64, 65, 66], "73": [64, 65], "tb": [64, 65, 66, 533, 1297], "tc": [64, 65, 66], "43": [64, 65, 1309], "te": [64, 65, 66], "52": [64, 65, 127, 642, 1270], "90": [64, 65, 269, 565, 1332, 1377, 1433], "ti": [64, 65, 66], "81": [64, 65], "tm": [64, 65, 66], "u": [64, 65, 66, 1124, 1272, 1291, 1342, 1368, 1377, 1424], "uub": [64, 65, 66], "uuh": [64, 65, 66], "uuo": [64, 65, 66], "117": [64, 65], "uup": [64, 65, 66], "115": [64, 65], "uuq": [64, 65, 66], "uut": [64, 65, 66], "113": [64, 65], "xe": [64, 65, 66], "y": [64, 65, 66, 89, 98, 404, 405, 406, 409, 418, 431, 502, 557, 577, 579, 582, 591, 595, 596, 597, 598, 622, 625, 628, 634, 635, 636, 639, 640, 643, 645, 646, 648, 649, 652, 654, 655, 657, 659, 660, 661, 664, 669, 670, 673, 675, 679, 681, 1011, 1301, 1328, 1329, 1332, 1339, 1355, 1377, 1381, 1382, 1419, 1433], "yb": [64, 65, 66], "70": [64, 65, 541, 1325], "zn": [64, 65, 66], "zr": [64, 65, 66], "kei": [64, 65, 86, 87, 90, 91, 95, 96, 99, 101, 102, 106, 109, 114, 117, 128, 159, 557, 568, 629, 1285, 1301, 1313, 1341, 1355, 1369, 1370, 1371, 1377, 1378, 1379, 1381, 1421, 1431], "pair": [64, 65, 90, 91, 437, 1313, 1428], "via": [64, 65, 1313, 1430, 1431], "built": [66, 96, 455, 596, 597, 598, 621, 622, 624, 625, 1422], "mutabl": [66, 455, 461, 596, 597, 598, 621, 622, 624, 625], "sequenc": [66, 86, 96, 98, 112, 125, 129, 148, 149, 152, 211, 269, 325, 404, 417, 422, 426, 427, 428, 431, 455, 572, 573, 584, 587, 588, 589, 590, 592, 593, 596, 597, 598, 599, 600, 601, 602, 603, 604, 621, 622, 624, 625, 627, 629, 640, 649, 661, 1271, 1273, 1275, 1277, 1278, 1280, 1281, 1294, 1318, 1344, 1345, 1351, 1369, 1371, 1377, 1422, 1428], "most": [67, 72, 90, 93, 217, 275, 332, 388, 418, 437, 477, 512, 585, 681, 701, 732, 774, 814, 854, 878, 884, 932, 975, 1017, 1058, 1086, 1124, 1130, 1166, 1212, 1237, 1291, 1405, 1406, 1419, 1422, 1430, 1431], "mothership": 67, "mechan": [67, 437], "arbitrari": [67, 149, 159, 409, 418, 419, 425, 462, 682, 688, 1369, 1371], "even": [67, 422, 423, 437, 557, 575, 650, 1325, 1336, 1339, 1382, 1422, 1425, 1430], "thei": [67, 136, 151, 219, 277, 334, 417, 427, 437, 462, 636, 681, 1124, 1275, 1326, 1371, 1373, 1377, 1418, 1422, 1423], "assur": [67, 462, 1339], "check": [67, 77, 140, 158, 256, 312, 369, 393, 404, 417, 419, 487, 522, 657, 715, 756, 796, 836, 867, 914, 950, 999, 1040, 1052, 1069, 1112, 1124, 1149, 1193, 1220, 1246, 1361, 1362, 1374, 1375, 1380, 1418, 1430, 1433], "is_set_attr": [67, 68, 72, 213, 217, 271, 275, 328, 332, 384, 388, 472, 477, 507, 512, 697, 701, 728, 732, 770, 774, 810, 814, 850, 854, 880, 884, 928, 932, 971, 975, 1013, 1017, 1054, 1058, 1082, 1086, 1126, 1130, 1162, 1166, 1208, 1212, 1233, 1237], "convent": [67, 123, 408, 409, 425, 435, 437, 447, 577, 666, 1275, 1377, 1426], "get_foo": [67, 72, 84, 217, 266, 275, 322, 332, 379, 388, 400, 477, 495, 512, 530, 701, 723, 732, 765, 774, 805, 814, 845, 854, 875, 884, 923, 932, 958, 975, 1008, 1017, 1049, 1058, 1077, 1086, 1121, 1130, 1157, 1166, 1202, 1212, 1228, 1237, 1255], "bar": [67, 72, 90, 125, 134, 139, 217, 275, 332, 388, 477, 512, 568, 584, 594, 701, 732, 747, 774, 787, 814, 827, 848, 854, 884, 932, 975, 1017, 1058, 1086, 1130, 1166, 1212, 1237, 1341, 1342, 1355, 1371, 1422], "get_bar": 67, "_baz": 67, "_get_baz": 67, "underscor": 67, "overrid": [67, 1090, 1134, 1170, 1430], "set_attr_lst": [67, 1433], "model": [67, 465, 499, 535, 1301, 1308, 1318, 1319, 1321, 1399, 1425], "extrem": 67, "power": [67, 437, 679, 1291, 1337, 1417, 1420, 1429], "One": [67, 1381, 1425], "drawback": 67, "bewar": [67, 1091, 1171], "cyclic": 67, "recurs": [67, 677, 1406], "limit": [67, 159, 575, 1272, 1328, 1380, 1399, 1425], "alwai": [67, 150, 437, 438, 447, 506, 574, 661, 878, 1011, 1124, 1275, 1287, 1304, 1339, 1351, 1374, 1377, 1419, 1422, 1425, 1431], "corner": [67, 1430], "danger": 67, "outweight": 67, "useful": 67, "mysuperparsingclass": 67, "def": [67, 72, 89, 217, 275, 332, 388, 462, 477, 512, 701, 732, 774, 814, 854, 884, 932, 975, 1017, 1058, 1086, 1130, 1166, 1212, 1237, 1431], "set_al": [67, 211, 269, 325, 424, 707, 737, 779, 819, 858, 889, 937, 980, 1022, 1062, 1093, 1136, 1173, 1216, 1241, 1422], "calc_baz": 67, "check_set_attr": 67, "calc_stuff": 67, "check_set_attr_lst": 67, "do_stuff": 67, "It": [67, 130, 419, 575, 643, 657, 686, 687, 848, 1080, 1124, 1291, 1342, 1403, 1417, 1418, 1419, 1422, 1423, 1430, 1433], "suppos": [67, 90, 269, 411, 414, 568, 679, 1325], "without": [67, 269, 557, 648, 1326, 1327, 1334, 1380, 1425, 1430, 1431, 1433], "too": [67, 123, 151, 481, 516, 687, 878, 1124, 1374, 1377, 1430], "rais": [68, 130, 131, 213, 271, 328, 384, 472, 507, 697, 728, 770, 810, 850, 880, 928, 971, 1013, 1054, 1082, 1126, 1162, 1208, 1233, 1294, 1295, 1296], "assertionerror": [68, 213, 271, 328, 384, 472, 507, 697, 728, 770, 810, 850, 880, 928, 971, 1013, 1054, 1082, 1126, 1162, 1208, 1233], "assert_attr": [70, 215, 273, 330, 386, 474, 509, 699, 730, 772, 812, 852, 882, 930, 973, 1015, 1056, 1084, 1128, 1164, 1210, 1235], "run": [70, 72, 97, 104, 112, 151, 158, 215, 217, 273, 275, 330, 332, 386, 388, 418, 436, 437, 474, 477, 509, 512, 550, 551, 552, 553, 554, 555, 556, 558, 559, 560, 562, 563, 564, 677, 699, 701, 730, 732, 772, 774, 812, 814, 848, 852, 854, 878, 882, 884, 930, 932, 973, 975, 1011, 1015, 1017, 1056, 1058, 1080, 1084, 1086, 1128, 1130, 1164, 1166, 1210, 1212, 1235, 1237, 1296, 1309, 1328, 1417, 1421, 1422, 1424, 1428, 1429, 1433], "shortcut": [72, 81, 217, 262, 275, 318, 332, 375, 388, 397, 459, 477, 491, 512, 526, 673, 701, 720, 732, 761, 774, 801, 814, 841, 854, 872, 884, 919, 932, 955, 975, 1004, 1017, 1045, 1058, 1074, 1086, 1117, 1130, 1154, 1166, 1198, 1212, 1225, 1237, 1251, 1299, 1357], "dump_filenam": [74, 79, 221, 260, 279, 316, 336, 373, 390, 395, 479, 489, 514, 524, 706, 717, 735, 758, 777, 798, 817, 838, 857, 869, 887, 916, 935, 952, 978, 1001, 1020, 1042, 1061, 1071, 1089, 1114, 1133, 1151, 1169, 1195, 1215, 1222, 1240, 1248], "mkdir": [74, 221, 279, 336, 390, 479, 514, 706, 735, 777, 817, 857, 887, 935, 978, 1020, 1061, 1089, 1133, 1169, 1215, 1240, 1426], "binari": [74, 221, 279, 336, 390, 479, 514, 552, 706, 726, 735, 777, 817, 857, 887, 935, 969, 978, 1020, 1061, 1089, 1133, 1169, 1215, 1240, 1417, 1422, 1429], "back": [74, 125, 139, 221, 279, 336, 390, 479, 514, 706, 735, 777, 817, 857, 887, 935, 978, 1020, 1061, 1089, 1133, 1169, 1215, 1240, 1269, 1325, 1433], "attr_nam": [75, 80, 81, 241, 261, 262, 297, 317, 318, 354, 374, 375, 391, 396, 397, 482, 490, 491, 517, 525, 526, 711, 719, 720, 746, 760, 761, 786, 800, 801, 826, 840, 841, 862, 871, 872, 903, 918, 919, 944, 954, 955, 989, 1003, 1004, 1030, 1044, 1045, 1065, 1073, 1074, 1103, 1116, 1117, 1143, 1153, 1154, 1184, 1197, 1198, 1217, 1224, 1225, 1242, 1250, 1251], "_not_": [77, 256, 312, 369, 393, 487, 522, 715, 756, 796, 836, 867, 914, 950, 999, 1040, 1069, 1112, 1149, 1193, 1220, 1246], "attrubiut": [77, 256, 312, 369, 393, 487, 522, 715, 756, 796, 836, 867, 914, 950, 999, 1040, 1069, 1112, 1149, 1193, 1220, 1246], "recommend": [79, 260, 316, 373, 395, 489, 524, 717, 758, 798, 838, 869, 916, 952, 1001, 1042, 1071, 1114, 1151, 1195, 1222, 1248, 1291, 1318, 1342, 1382, 1425], "open": [79, 137, 138, 147, 260, 316, 373, 395, 462, 489, 524, 568, 717, 758, 798, 838, 869, 916, 952, 1001, 1042, 1071, 1114, 1151, 1195, 1222, 1248], "faster": [80, 159, 261, 317, 374, 396, 441, 490, 525, 719, 760, 800, 840, 871, 918, 954, 1003, 1044, 1073, 1116, 1153, 1197, 1224, 1250, 1309, 1423], "raw_slice_get": [80, 261, 317, 374, 396, 490, 525, 719, 760, 800, 840, 871, 918, 954, 1003, 1044, 1073, 1116, 1153, 1197, 1224, 1250], "sl": [80, 81, 261, 262, 317, 318, 374, 375, 396, 397, 490, 491, 525, 526, 686, 687, 719, 720, 760, 761, 800, 801, 840, 841, 871, 872, 918, 919, 954, 955, 1003, 1004, 1044, 1045, 1073, 1074, 1116, 1117, 1153, 1154, 1197, 1198, 1224, 1225, 1250, 1251, 1325], "slice": [80, 81, 161, 261, 262, 317, 318, 374, 375, 396, 397, 419, 424, 437, 447, 490, 491, 525, 526, 686, 687, 719, 720, 760, 761, 800, 801, 840, 841, 871, 872, 918, 919, 954, 955, 1003, 1004, 1044, 1045, 1073, 1074, 1116, 1117, 1153, 1154, 1197, 1198, 1224, 1225, 1250, 1251, 1325, 1422, 1423, 1433], "init": [83, 89, 264, 320, 377, 399, 493, 528, 722, 763, 803, 843, 874, 921, 957, 1006, 1011, 1047, 1076, 1119, 1156, 1200, 1227, 1253], "appropir": [84, 266, 322, 379, 400, 495, 530, 723, 765, 805, 845, 875, 923, 958, 1008, 1049, 1077, 1121, 1157, 1202, 1228, 1255], "_foo": [84, 266, 322, 379, 400, 495, 530, 723, 765, 805, 845, 875, 923, 958, 1008, 1049, 1077, 1121, 1157, 1202, 1228, 1255], "_get_foo": [84, 266, 322, 379, 400, 495, 530, 723, 765, 805, 845, 875, 923, 958, 1008, 1049, 1077, 1121, 1157, 1202, 1228, 1255], "machin": [86, 96, 97, 1272, 1421], "templat": [86, 88, 90, 91, 93, 96, 97, 99, 1418, 1421, 1428], "param": [86, 465, 467, 468, 497, 499, 535, 537, 538, 541, 542, 543, 1318, 1319, 1320, 1321, 1323, 1431], "calc_dir": [86, 88, 90, 91, 92, 96, 97], "singl": [86, 96, 104, 136, 269, 554, 556, 687, 688, 926, 1206, 1341, 1357, 1359, 1409, 1422, 1425, 1428, 1433], "calc_foo": [86, 96, 97], "own": [86, 1323, 1428], "parameterstudi": [86, 99, 1369, 1371, 1421], "live": [86, 90, 575, 1011, 1282, 1430], "filetempl": [86, 87, 93, 96, 99, 1421], "calc": [86, 90, 91, 92, 93, 96, 97, 104, 112, 900, 941, 1341, 1342, 1355, 1368, 1421, 1426, 1431], "templ": [86, 90, 91, 93, 1421], "add": [86, 128, 159, 269, 422, 460, 568, 583, 623, 627, 667, 1271, 1272, 1336, 1342, 1343, 1344, 1345, 1351, 1379, 1426, 1433], "specif": [86, 93, 575, 1430], "pull": [86, 431, 672], "get_sql_record": 86, "sqlentri": [86, 87, 90, 91, 95, 96, 1343, 1369, 1371, 1421], "placehold": [86, 87, 90, 91, 96, 99, 101, 106, 114, 139, 159, 437, 1342], "attempt": [86, 96, 1294, 1341], "made": [86, 96, 140, 417], "candid": 87, "kwd": [89, 102, 103, 104, 109, 112, 117, 122, 222, 269, 280, 325, 337, 416, 423, 429, 430, 438, 439, 442, 500, 502, 547, 549, 550, 551, 552, 553, 554, 555, 556, 558, 559, 560, 562, 563, 564, 568, 570, 579, 582, 583, 586, 605, 606, 626, 629, 643, 644, 645, 646, 648, 649, 650, 651, 652, 653, 654, 655, 658, 659, 660, 663, 688, 695, 712, 726, 748, 752, 768, 788, 792, 808, 828, 832, 848, 864, 878, 906, 911, 926, 947, 969, 991, 995, 1011, 1032, 1036, 1052, 1066, 1080, 1106, 1110, 1124, 1146, 1160, 1187, 1191, 1218, 1243, 1244, 1286, 1289, 1293, 1299, 1312, 1318, 1322, 1323, 1345, 1368, 1374, 1375, 1377], "purpos": [89, 418], "support": [89, 136, 158, 1290, 1341, 1422, 1430, 1431, 1433], "essenti": [89, 157, 1339, 1345, 1422], "syntax": [89, 159, 437, 1342, 1418, 1424], "sometim": [89, 151, 441, 900, 941, 1296, 1382], "subclass": [89, 164, 878, 1300, 1407], "stuff": [89, 93, 1011, 1294, 1426, 1427], "But": [89, 93, 418, 577, 677, 1275, 1330, 1339, 1377, 1382, 1423, 1424, 1430, 1431], "mycas": 89, "super": [89, 1428, 1433], "z": [89, 404, 418, 431, 557, 577, 591, 628, 630, 631, 634, 635, 636, 639, 640, 648, 649, 703, 1011, 1301, 1304, 1355, 1377, 1419, 1425, 1433], "automat": [89, 96, 100, 116, 159, 441, 575, 577, 1124, 1272, 1278, 1281, 1341, 1342, 1371, 1421, 1422, 1425], "case1": 89, "case2": 89, "print": [89, 98, 131, 157, 462, 497, 506, 575, 648, 657, 848, 878, 900, 926, 941, 969, 1011, 1080, 1124, 1271, 1273, 1284, 1290, 1294, 1342, 1369, 1370, 1371, 1382, 1403, 1404, 1405, 1424], "templ_dir": 90, "func": [90, 91, 154, 155, 162, 460, 462, 497, 631, 633, 675, 1312, 1377, 1381, 1399], "lambda": [90, 427, 631, 1309, 1369, 1370, 1371, 1377, 1399, 1423], "studi": [90, 96, 98, 99, 1341, 1417, 1418, 1420, 1428, 1429, 1431, 1433], "xxxfoo": [90, 99, 159], "whatev": [90, 136, 222, 280, 337, 406, 568, 595, 1080], "form": [90, 159, 577, 679, 1272, 1287, 1420, 1429], "dct": [90, 91, 134, 135, 139, 153, 159, 466, 536, 568], "sai": [90, 418, 424, 481, 516, 1339, 1431, 1433], "template_replac": [90, 139, 1427], "ecutwfc": [90, 112, 113, 116, 1341, 1421], "fist": [90, 446], "up": [90, 139, 158, 408, 435, 437, 441, 447, 657, 677, 681, 685, 969, 1124, 1291, 1304, 1325, 1330, 1331, 1337, 1339, 1364, 1368, 1418, 1421, 1423, 1428, 1430, 1433], "rememb": [90, 1291, 1377], "obtain": [90, 425, 497, 969, 1124, 1345, 1355, 1379, 1422, 1425], "process": [90, 99, 1296, 1326, 1409, 1428, 1431], "foo_run_1": 90, "Not": [90, 158], "agrument": 90, "instruct": [90, 1417, 1429], "match": [90, 664, 1271, 1272, 1364, 1419], "simpl": [90, 96, 112, 161, 408, 427, 437, 574, 687, 1052, 1287, 1328, 1329, 1332, 1419, 1422, 1428, 1431, 1433], "sqlval": [90, 96, 1341, 1369, 1370, 1421], "sct": 90, "writesql": 90, "whose": [90, 427, 1424], "spread": [90, 1327, 1332, 1334, 1339], "across": 90, "everi": [90, 91, 437, 1418, 1419, 1422, 1426, 1433], "peopl": [90, 1124], "key1": [90, 1341], "key2": [90, 1341], "connect": [90, 573, 574, 690, 1342, 1346, 1368], "bind": 90, "copi": [90, 132, 141, 152, 249, 305, 362, 415, 416, 418, 419, 425, 430, 431, 575, 687, 1338, 1421, 1426, 1430], "correspond": [90, 93, 454, 1377], "lala": [90, 130, 144, 583, 1342], "xxxlala": 90, "xxx": [90, 139, 878], "upper": 90, "filev": [91, 1341, 1369, 1370, 1371], "sql_record": 92, "hostnam": [93, 96, 1421], "subcmd": [93, 97, 1421], "scratch": [93, 112, 1421], "home": [93, 112, 145, 1421], "job": [93, 96, 97, 1421, 1426], "sync": 93, "between": [93, 405, 406, 426, 437, 438, 456, 574, 577, 661, 665, 690, 1080, 1271, 1275, 1294, 1325, 1328, 1331, 1418, 1422, 1425], "predefin": 93, "commonli": [93, 1357, 1422], "st": [93, 112, 136, 155, 269, 404, 424, 427, 429, 442, 703, 704, 1080, 1124, 1294, 1366, 1376, 1421, 1422, 1427, 1431, 1433], "mar": 93, "local": [93, 97, 500, 644, 653, 658, 1124], "submit": 93, "jobfil": 93, "bsub": 93, "qsub": [93, 1421, 1426], "either": [93, 211, 269, 325, 404, 422, 427, 452, 577, 648, 1011, 1124, 1318, 1325, 1371, 1427], "params_lst": [96, 99, 1371, 1421], "study_nam": [96, 1421], "db_name": 96, "db_tabl": 96, "calc_root": [96, 97], "calc_dir_prefix": 96, "idea": [96, 269, 1377, 1418], "assembl": 96, "vari": [96, 98, 125, 1377, 1421], "outsid": [96, 406, 437, 575, 631], "softwar": 96, "done": [96, 139, 159, 577, 848, 1342, 1422, 1423, 1425, 1426, 1433], "sqlite": [96, 97, 1341, 1342, 1343, 1345, 1351, 1364, 1368, 1369, 1371, 1417, 1429], "databas": [96, 97, 1341, 1342, 1361, 1367, 1368, 1371, 1417, 1421, 1429], "calc_dir_root": 96, "oper": [96, 431, 437, 575, 577, 583, 640], "append": [96, 97, 406, 568, 1337, 1368, 1421, 1431], "continu": [96, 1339, 1351], "end": [96, 151, 424, 437, 456, 878, 926, 1080, 1124, 1337, 1339, 1409, 1423, 1425, 1426], "chang": [96, 97, 404, 437, 595, 627, 630, 1124, 1290, 1346, 1366, 1377, 1426, 1430, 1431], "write_input": [96, 1421], "By": [96, 222, 280, 337, 672, 1368, 1422, 1423], "revis": [96, 97], "ad": [96, 1368, 1377], "addit": [96, 222, 280, 325, 337, 454, 628, 900, 941, 1345, 1379, 1409, 1431], "three": [96, 506], "grid": [96, 112, 422, 423, 574, 577, 591, 640, 649, 1287, 1288, 1377, 1378, 1379, 1380, 1417, 1428, 1429, 1431], "matter": [96, 437, 471, 574, 1275, 1377, 1419, 1424, 1425], "zip": [96, 125, 406, 1368, 1371], "nested_loop": [96, 1371], "par1": 96, "sql_column": [96, 1370, 1371], "par2": 96, "par3": 96, "togeth": [96, 125, 657, 1011, 1275], "parameter_studi": [96, 1421], "complet": [96, 145, 437, 627, 688, 1080, 1325, 1377, 1418, 1433], "well": [96, 98, 426, 575, 648, 1080, 1430], "test_parameter_studi": 96, "itertool": [96, 406, 577, 587, 588, 589, 590, 592, 593, 599, 600, 601, 602, 603, 604, 1377], "product": [96, 452, 577, 1290, 1292, 1318, 1377, 1419, 1425, 1426], "sublist": [96, 1371], "separ": [96, 425, 1269, 1426], "popul": [96, 707, 737, 779, 819, 858, 889, 937, 980, 1022, 1062, 1093, 1136, 1173, 1216, 1241], "nest": [96, 98, 125, 149, 577, 640, 1371, 1377], "complex": [96, 676, 1283, 1288, 1291, 1328], "entri": [96, 125, 157, 584, 585, 1260, 1275, 1341, 1342, 1351, 1359, 1368, 1369, 1371], "incomplet": [96, 1371], "distinct": [96, 1275, 1431], "calc_nam": [96, 112, 113, 116], "_run": 96, "idx": [96, 97, 326, 415, 427, 428, 429, 577, 630, 640, 1341, 1342, 1431], "uniqu": [96, 126, 245, 254, 301, 310, 358, 367, 409, 412, 577, 640, 878], "root": [96, 436, 502, 645, 646, 652, 654, 655, 657, 659, 660, 661, 669, 670, 1294], "backup": [97, 105, 112, 113, 139, 1421], "sleep": [97, 1421], "excl": 97, "relev": [97, 1124], "bash": [97, 151], "start": [97, 132, 239, 295, 352, 408, 436, 437, 447, 557, 661, 677, 1080, 1135, 1137, 1337, 1345, 1351, 1377, 1379, 1403, 1409, 1417, 1425, 1429], "submitt": 97, "tune": [97, 1304, 1377, 1425], "subdir": 97, "previou": [97, 1377, 1433], "subsequ": [97, 1124, 1426], "last": [97, 98, 408, 418, 431, 436, 446, 447, 640, 677, 688, 1011, 1351, 1374, 1375, 1377, 1405, 1418, 1419, 1422, 1426, 1433], "purg": 97, "overwritten": [97, 568], "dbfn": 97, "your": [97, 136, 222, 280, 337, 419, 481, 506, 516, 575, 1080, 1124, 1296, 1323, 1339, 1382, 1418, 1424, 1430, 1433], "present": [97, 426, 878, 1011, 1052, 1285, 1294, 1351, 1422, 1424], "commmand": 97, "excl_push": 97, "indic": [97, 404, 410, 427, 431, 451, 672, 686, 1319, 1332], "rsync": 97, "exclud": [97, 149, 1325], "push": 97, "cluster": [97, 1430], "yy": [98, 444, 448, 577, 648, 1301, 1377, 1433], "ffmt": [98, 144], "4f": 98, "sfmt": 98, "orig": 98, "absdiff": 98, "converg": [98, 436, 437, 481, 516, 661, 848, 926, 1339, 1421, 1433], "dy1": 98, "dy2": 98, "quickli": [98, 1371], "kpoint": [98, 116, 1287], "etot": [98, 211, 269, 325, 441, 629, 848, 985, 1011, 1027, 1080, 1377, 1422, 1426, 1431, 1433], "300": [98, 471, 686, 1011, 1332, 1377, 1433], "310": 98, "312": 98, "forces_rm": 98, "0000": [98, 1285, 1287, 1288], "2000": [98, 437], "3000": [98, 437], "practic": [99, 437, 1339, 1431], "becom": [99, 112, 1425], "indenpend": 99, "dummi": [99, 134, 147, 427, 471], "datsbas": [99, 1368], "provid": [100, 211, 269, 325, 382, 437, 643, 682, 1124, 1355, 1371, 1379, 1418, 1422, 1425, 1431], "dispatch": 100, "infile_templ": [101, 106, 114], "infile_templ_kei": [101, 106, 114], "possibl": [101, 106, 114, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 419, 432, 440, 463, 464, 532, 534, 544, 545, 546, 548, 632, 637, 638, 648, 678, 685, 692, 693, 694, 968, 1205, 1261, 1263, 1266, 1267, 1268, 1291, 1298, 1337, 1341, 1391, 1392, 1393, 1396, 1397, 1400, 1401, 1402, 1403, 1422, 1424], "default_paramet": [102, 109, 117], "updat": [102, 109, 117, 222, 268, 280, 324, 337, 381, 402, 568, 725, 767, 807, 847, 877, 925, 960, 1010, 1051, 1079, 1123, 1159, 1204, 1230, 1257, 1301, 1304, 1342, 1381, 1433], "calculatorbas": [104, 112], "pair_styl": [104, 105, 108, 1011], "tersoff": [104, 105, 1011], "pair_coeff": [104, 105, 108, 1011], "aln": [104, 105, 427, 1011, 1421, 1427, 1431, 1433], "get_ase_atom": [104, 112, 269, 1430, 1433], "set_calcul": [104, 112], "get_potential_energi": [104, 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1351, 1353, 1355, 1357, 1361, 1368, 1369, 1371, 1420, 1429], "colunm": [900, 941], "com": [461, 595, 666, 1326, 1328, 1430, 1431], "comb": [35, 96, 1371], "combin": 1425, "commamd": 158, "command": [34, 84, 93, 104, 105, 112, 113, 266, 322, 379, 400, 408, 495, 530, 723, 765, 805, 845, 875, 923, 958, 1008, 1011, 1049, 1077, 1121, 1157, 1202, 1228, 1255, 1342, 1409], "comment": [56, 59, 60, 437, 565, 878, 1269, 1427], "commit": 1352, "commmand": 97, "common": [34, 35, 56, 90, 409, 437, 460, 648, 1269, 1409, 1421, 1422, 1425, 1427, 1428, 1433], "commonli": [93, 1357, 1422], "commun": 151, "comp": 151, "compact": 1426, "compar": [436, 497, 672, 681, 1283, 1327, 1334, 1374, 1423], "comparison": 1328, "compat": [127, 158, 423, 642, 1270, 1286, 1433], "compil": [14, 96, 703, 1290, 1429], "complain": [34, 1409], "complementari": [437, 447], "complet": [96, 145, 437, 627, 688, 1080, 1325, 1377, 1418, 1433], "completli": 585, "complex": [96, 676, 1283, 1288, 1291, 1328], "complic": [437, 1052, 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"vibrational_internal_energi": 1390, "view": 1433, "view_avogadro": 1412, "view_jmol": 1413, "view_vmd_axsf": 1414, "view_vmd_xyz": 1415, "view_xcrysden": 1416, "viewer": 34, "viewfactori": 1409, "vinet": [535, 536, 537, 538, 539, 540], "visual": [34, 1409, 1410, 1411, 1412, 1413, 1414, 1415, 1416], "vlinspac": 690, "vmd": 34, "vmd_measure_gofr": 447, "voigt2tensor": 448, "voigt2tensor3d": 449, "volum": 1431, "volume_cc": 450, "volume_cc3d": 451, "volume_cel": 452, "volume_cell3d": 453, "welch": 1340, "welcom": 1417, "wien_sgroup_input": 565, "work": 1433, "write": 91, "write_axsf": 566, "write_cif": 567, "write_h5": 568, "write_input": [88, 97, 111, 119], "write_lammp": 569, "write_wien_sgroup": 570, "write_xyz": 571, "writesql": 92, "writetxt": 60}}) \ No newline at end of file diff --git a/written/background/ase.html b/written/background/ase.html index 6595cdde..3f63d727 100644 --- a/written/background/ase.html +++ b/written/background/ase.html @@ -7,9 +7,9 @@ Relation to ASE — 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    Relation to ASE
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    Correlation and power spectrumfft is manadatory! It is also done inside -scipy.signal.correlate().

    +scipy.signal.correlate().

    The 1D reference implementation is pwtools.signal.acorr(), which contains the fft-based correlation (Wiener-Khinchin) along with other methods.

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    Calculation of the phonon DOS from MD data
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    RBF parameter \(p\)

    Nevertheless we provide two methods to estimate reasonable start values.

    The scipy implementation \(p_{\text{scipy}}\) in -scipy.interpolate.Rbf uses something like the mean nearest neighbor +scipy.interpolate.Rbf uses something like the mean nearest neighbor distance. We provide this as Rbf(points, values, p='scipy') or rbf.estimate_p(points, 'scipy'). The default in pwtools.rbf.Rbf however is the mean distance of all points

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    RBF parameter \(p\)

    Interpolation vs. regression, regularization and numerical stability

    In case of noisy data, we may want to do regression. Similar to the s -parameter of scipy.interpolate.bisplrep() or the smooth parameter for -regularization in scipy.interpolate.Rbf, we solve a regularized +parameter of scipy.interpolate.bisplrep() or the smooth parameter for +regularization in scipy.interpolate.Rbf, we solve a regularized version of the linear system

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    Interpolation vs. regression, regularization and numerical stability

    Apart from smoothing, the regularization also deals with the numerical instability of \(\mathbf K\,\mathbf w = \mathbf z\).

    -

    One can also switch from scipy.linalg.solve() to -scipy.linalg.lstsq() and solve the system in a least squares sense +

    One can also switch from scipy.linalg.solve() to +scipy.linalg.lstsq() and solve the system in a least squares sense without regularization. You can do that by setting Rbf(..., r=None). In -sklearn.kernel_ridge.KernelRidge there is an automatic switch to least +sklearn.kernel_ridge.KernelRidge there is an automatic switch to least squares when a singular \(\mathbf K\) is detected. However, we observed that in many cases this results in numerical noise in the solution, esp. when \(\mathbf K\) is (near) singular. So while we provide that feature for @@ -221,12 +222,12 @@

    Data scaling\(z\). Since in contrast to polynomials, the model here has no constant bias term, one should instead normalize to zero mean using something like -sklearn.preprocessing.StandardScaler.

    +sklearn.preprocessing.StandardScaler.

    Other implementations

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    EPS

    Double-precision floating-point number type, compatible with Python float and C double.

    Double-precision floating-point number type, compatible with Python float and C double.

    atpos_str(symbols, coords[, fmt, zero_eps, ...])

    Convenience function to make a string for the ATOMIC_POSITIONS section of a pw.x input file.