Skip to content

Commit 5d7f4fe

Browse files
committed
v1.0 relase in github and pypi
1 parent eaec67e commit 5d7f4fe

19 files changed

+2461
-4
lines changed

DFTtoolbox.egg-info/PKG-INFO

+13
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,13 @@
1+
Metadata-Version: 1.1
2+
Name: DFTtoolbox
3+
Version: 1.0
4+
Summary: A toolbox to initialize or postpocess several codes
5+
Home-page: https://github.com/pipidog/DFTtoolbox
6+
Author: pipidog
7+
Author-email: [email protected]
8+
License: MIT
9+
Download-URL: https://github.com/pipidog/DFTtoolbox/archive/v1.0.tar.gz
10+
Description: UNKNOWN
11+
Keywords: density-functional-theory,qantum-espresso,elk,abinit
12+
Platform: UNKNOWN
13+
Classifier: Topic :: Scientific/Engineering :: Physics

DFTtoolbox.egg-info/SOURCES.txt

+13
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,13 @@
1+
README.txt
2+
setup.cfg
3+
setup.py
4+
DFTtoolbox/__init__.py
5+
DFTtoolbox/abinit.py
6+
DFTtoolbox/elk.py
7+
DFTtoolbox/postproc.py
8+
DFTtoolbox/qe.py
9+
DFTtoolbox/struct.py
10+
DFTtoolbox.egg-info/PKG-INFO
11+
DFTtoolbox.egg-info/SOURCES.txt
12+
DFTtoolbox.egg-info/dependency_links.txt
13+
DFTtoolbox.egg-info/top_level.txt
+1
Original file line numberDiff line numberDiff line change
@@ -0,0 +1 @@
1+

DFTtoolbox.egg-info/top_level.txt

+1
Original file line numberDiff line numberDiff line change
@@ -0,0 +1 @@
1+
DFTtoolbox
146 Bytes
Binary file not shown.
30.9 KB
Binary file not shown.
10.5 KB
Binary file not shown.
11.5 KB
Binary file not shown.

README.md

+5-4
Original file line numberDiff line numberDiff line change
@@ -66,16 +66,17 @@ In addition, if you want to use your own tools to plot the results,
6666
the output .npz file can also let you load the data in numpy standard format
6767
immediately, so you can postprocess your data in Python framework easily.
6868

69-
# Is there a quick tutorial?
70-
Yes, check (/DFTtoolbox/examples/). There is a simple example FeO. I believe
69+
# Is there a quick tutorials?
70+
Yes, check (/examples/). There is a simple example FeO. I believe
7171
anyone can learn how to use it in a few minutes. You will find it only needs
7272
very few necesary input variabless to initialize or postprocess a DFT calculation.
73+
Also, in /template/ there are template files for your to use.
7374

7475
# Installation
7576
- from the tarball:
7677
Just download the tarball. Unzip it and put it anywhere you want.
77-
Set your PYTHONPATH to its parent folder or specify the full path in all template files
78-
when you call DFTtoolbox. Then you are all set.
78+
The module is located in /DFTtoolbox/. Import this module in your template files.
79+
7980
- from pipy:
8081
pip install DFTtoolbox
8182

build/lib/DFTtoolbox/__init__.py

Whitespace-only changes.

build/lib/DFTtoolbox/abinit.py

+728
Large diffs are not rendered by default.

0 commit comments

Comments
 (0)