deploy: 8130b5d

.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: 2cea6fe847f1e893635d7bf9cba55855
+config: 75ed34fcfa5d590f4235db7daff07697
 tags: 645f666f9bcd5a90fca523b33c5a78b7

_sources/autoapi/challenge_eval/index.rst → _sources/autoapi/applications/AdsorbML/adsorbml/2023_neurips_challenge/challenge_eval/index.rst

@@ -1,7 +1,7 @@
-:py:mod:`challenge_eval`
-========================
+:py:mod:`applications.AdsorbML.adsorbml.2023_neurips_challenge.challenge_eval`
+==============================================================================
 
-.. py:module:: challenge_eval
+.. py:module:: applications.AdsorbML.adsorbml.2023_neurips_challenge.challenge_eval
 
 
 Module Contents
@@ -13,12 +13,12 @@ Functions
 
 .. autoapisummary::
 
-   challenge_eval.is_successful
-   challenge_eval.compute_valid_ml_success
-   challenge_eval.get_dft_data
-   challenge_eval.process_ml_data
-   challenge_eval.parse_args
-   challenge_eval.main
+   applications.AdsorbML.adsorbml.2023_neurips_challenge.challenge_eval.is_successful
+   applications.AdsorbML.adsorbml.2023_neurips_challenge.challenge_eval.compute_valid_ml_success
+   applications.AdsorbML.adsorbml.2023_neurips_challenge.challenge_eval.get_dft_data
+   applications.AdsorbML.adsorbml.2023_neurips_challenge.challenge_eval.process_ml_data
+   applications.AdsorbML.adsorbml.2023_neurips_challenge.challenge_eval.parse_args
+   applications.AdsorbML.adsorbml.2023_neurips_challenge.challenge_eval.main
 
 
 

_sources/autoapi/dense_eval/index.rst → _sources/autoapi/applications/AdsorbML/adsorbml/scripts/dense_eval/index.rst

@@ -1,7 +1,7 @@
-:py:mod:`dense_eval`
-====================
+:py:mod:`applications.AdsorbML.adsorbml.scripts.dense_eval`
+===========================================================
 
-.. py:module:: dense_eval
+.. py:module:: applications.AdsorbML.adsorbml.scripts.dense_eval
 
 .. autoapi-nested-parse::
 
@@ -83,12 +83,12 @@ Functions
 
 .. autoapisummary::
 
-   dense_eval.is_successful
-   dense_eval.compute_hybrid_success
-   dense_eval.compute_valid_ml_success
-   dense_eval.get_dft_data
-   dense_eval.get_dft_compute
-   dense_eval.filter_ml_data
+   applications.AdsorbML.adsorbml.scripts.dense_eval.is_successful
+   applications.AdsorbML.adsorbml.scripts.dense_eval.compute_hybrid_success
+   applications.AdsorbML.adsorbml.scripts.dense_eval.compute_valid_ml_success
+   applications.AdsorbML.adsorbml.scripts.dense_eval.get_dft_data
+   applications.AdsorbML.adsorbml.scripts.dense_eval.get_dft_compute
+   applications.AdsorbML.adsorbml.scripts.dense_eval.filter_ml_data
 
 
 
@@ -97,8 +97,8 @@ Attributes
 
 .. autoapisummary::
 
-   dense_eval.SUCCESS_THRESHOLD
-   dense_eval.parser
+   applications.AdsorbML.adsorbml.scripts.dense_eval.SUCCESS_THRESHOLD
+   applications.AdsorbML.adsorbml.scripts.dense_eval.parser
 
 
 .. py:data:: SUCCESS_THRESHOLD

_sources/autoapi/process_mlrs/index.rst → _sources/autoapi/applications/AdsorbML/adsorbml/scripts/process_mlrs/index.rst

@@ -1,7 +1,7 @@
-:py:mod:`process_mlrs`
-======================
+:py:mod:`applications.AdsorbML.adsorbml.scripts.process_mlrs`
+=============================================================
 
-.. py:module:: process_mlrs
+.. py:module:: applications.AdsorbML.adsorbml.scripts.process_mlrs
 
 .. autoapi-nested-parse::
 
@@ -31,9 +31,9 @@ Functions
 
 .. autoapisummary::
 
-   process_mlrs.parse_args
-   process_mlrs.min_diff
-   process_mlrs.process_mlrs
+   applications.AdsorbML.adsorbml.scripts.process_mlrs.parse_args
+   applications.AdsorbML.adsorbml.scripts.process_mlrs.min_diff
+   applications.AdsorbML.adsorbml.scripts.process_mlrs.process_mlrs
 
 
 
@@ -42,9 +42,9 @@ Attributes
 
 .. autoapisummary::
 
-   process_mlrs.SURFACE_CHANGE_CUTOFF_MULTIPLIER
-   process_mlrs.DESORPTION_CUTOFF_MULTIPLIER
-   process_mlrs.args
+   applications.AdsorbML.adsorbml.scripts.process_mlrs.SURFACE_CHANGE_CUTOFF_MULTIPLIER
+   applications.AdsorbML.adsorbml.scripts.process_mlrs.DESORPTION_CUTOFF_MULTIPLIER
+   applications.AdsorbML.adsorbml.scripts.process_mlrs.args
 
 
 .. py:data:: SURFACE_CHANGE_CUTOFF_MULTIPLIER

_sources/autoapi/utils/index.rst → _sources/autoapi/applications/AdsorbML/adsorbml/scripts/utils/index.rst

@@ -1,7 +1,7 @@
-:py:mod:`utils`
-===============
+:py:mod:`applications.AdsorbML.adsorbml.scripts.utils`
+======================================================
 
-.. py:module:: utils
+.. py:module:: applications.AdsorbML.adsorbml.scripts.utils
 
 
 Module Contents
@@ -13,8 +13,8 @@ Functions
 
 .. autoapisummary::
 
-   utils.converged_oszicar
-   utils.count_scf
+   applications.AdsorbML.adsorbml.scripts.utils.converged_oszicar
+   applications.AdsorbML.adsorbml.scripts.utils.count_scf
 
 
 

_sources/autoapi/applications/AdsorbML/adsorbml/scripts/write_top_k_vasp/index.rst

@@ -0,0 +1,17 @@
+:py:mod:`applications.AdsorbML.adsorbml.scripts.write_top_k_vasp`
+=================================================================
+
+.. py:module:: applications.AdsorbML.adsorbml.scripts.write_top_k_vasp
+
+
+Module Contents
+---------------
+
+.. py:data:: VASP_FLAGS
+
+   
+
+.. py:data:: parser
+
+   
+

_sources/autoapi/core/autoframe/index.rst → _sources/autoapi/applications/CatTSunami/ocpneb/core/autoframe/index.rst

@@ -1,7 +1,7 @@
-:py:mod:`core.autoframe`
-========================
+:py:mod:`applications.CatTSunami.ocpneb.core.autoframe`
+=======================================================
 
-.. py:module:: core.autoframe
+.. py:module:: applications.CatTSunami.ocpneb.core.autoframe
 
 .. autoapi-nested-parse::
 
@@ -18,10 +18,10 @@ Classes
 
 .. autoapisummary::
 
-   core.autoframe.AutoFrame
-   core.autoframe.AutoFrameDissociation
-   core.autoframe.AutoFrameTransfer
-   core.autoframe.AutoFrameDesorption
+   applications.CatTSunami.ocpneb.core.autoframe.AutoFrame
+   applications.CatTSunami.ocpneb.core.autoframe.AutoFrameDissociation
+   applications.CatTSunami.ocpneb.core.autoframe.AutoFrameTransfer
+   applications.CatTSunami.ocpneb.core.autoframe.AutoFrameDesorption
 
 
 
@@ -30,18 +30,18 @@ Functions
 
 .. autoapisummary::
 
-   core.autoframe.interpolate_and_correct_frames
-   core.autoframe.get_shortest_path
-   core.autoframe.traverse_adsorbate_transfer
-   core.autoframe.traverse_adsorbate_dissociation
-   core.autoframe.traverse_adsorbate_desorption
-   core.autoframe.get_product2_idx
-   core.autoframe.traverse_adsorbate_general
-   core.autoframe.unwrap_atoms
-   core.autoframe.interpolate
-   core.autoframe.is_edge_list_respected
-   core.autoframe.reorder_edge_list
-   core.autoframe.is_adsorbate_adsorbed
+   applications.CatTSunami.ocpneb.core.autoframe.interpolate_and_correct_frames
+   applications.CatTSunami.ocpneb.core.autoframe.get_shortest_path
+   applications.CatTSunami.ocpneb.core.autoframe.traverse_adsorbate_transfer
+   applications.CatTSunami.ocpneb.core.autoframe.traverse_adsorbate_dissociation
+   applications.CatTSunami.ocpneb.core.autoframe.traverse_adsorbate_desorption
+   applications.CatTSunami.ocpneb.core.autoframe.get_product2_idx
+   applications.CatTSunami.ocpneb.core.autoframe.traverse_adsorbate_general
+   applications.CatTSunami.ocpneb.core.autoframe.unwrap_atoms
+   applications.CatTSunami.ocpneb.core.autoframe.interpolate
+   applications.CatTSunami.ocpneb.core.autoframe.is_edge_list_respected
+   applications.CatTSunami.ocpneb.core.autoframe.reorder_edge_list
+   applications.CatTSunami.ocpneb.core.autoframe.is_adsorbate_adsorbed
 
 
 

_sources/autoapi/applications/CatTSunami/ocpneb/core/index.rst

@@ -0,0 +1,17 @@
+:py:mod:`applications.CatTSunami.ocpneb.core`
+=============================================
+
+.. py:module:: applications.CatTSunami.ocpneb.core
+
+
+Submodules
+----------
+.. toctree::
+   :titlesonly:
+   :maxdepth: 1
+
+   autoframe/index.rst
+   ocpneb/index.rst
+   reaction/index.rst
+
+

_sources/autoapi/core/ocpneb/index.rst → _sources/autoapi/applications/CatTSunami/ocpneb/core/ocpneb/index.rst

@@ -1,7 +1,7 @@
-:py:mod:`core.ocpneb`
-=====================
+:py:mod:`applications.CatTSunami.ocpneb.core.ocpneb`
+====================================================
 
-.. py:module:: core.ocpneb
+.. py:module:: applications.CatTSunami.ocpneb.core.ocpneb
 
 
 Module Contents
@@ -12,7 +12,7 @@ Classes
 
 .. autoapisummary::
 
-   core.ocpneb.OCPNEB
+   applications.CatTSunami.ocpneb.core.ocpneb.OCPNEB
 
 
 

_sources/autoapi/core/reaction/index.rst → _sources/autoapi/applications/CatTSunami/ocpneb/core/reaction/index.rst

@@ -1,7 +1,7 @@
-:py:mod:`core.reaction`
-=======================
+:py:mod:`applications.CatTSunami.ocpneb.core.reaction`
+======================================================
 
-.. py:module:: core.reaction
+.. py:module:: applications.CatTSunami.ocpneb.core.reaction
 
 
 Module Contents
@@ -12,7 +12,7 @@ Classes
 
 .. autoapisummary::
 
-   core.reaction.Reaction
+   applications.CatTSunami.ocpneb.core.reaction.Reaction
 
 
 

_sources/autoapi/databases/index.rst → _sources/autoapi/applications/CatTSunami/ocpneb/databases/index.rst

@@ -1,7 +1,7 @@
-:py:mod:`databases`
-===================
+:py:mod:`applications.CatTSunami.ocpneb.databases`
+==================================================
 
-.. py:module:: databases
+.. py:module:: applications.CatTSunami.ocpneb.databases
 
 
 Package Contents

_sources/autoapi/run_validation/index.rst → _sources/autoapi/applications/CatTSunami/ocpneb/run_validation/run_validation/index.rst

@@ -1,7 +1,7 @@
-:py:mod:`run_validation`
-========================
+:py:mod:`applications.CatTSunami.ocpneb.run_validation.run_validation`
+======================================================================
 
-.. py:module:: run_validation
+.. py:module:: applications.CatTSunami.ocpneb.run_validation.run_validation
 
 .. autoapi-nested-parse::
 
@@ -19,15 +19,15 @@ Functions
 
 .. autoapisummary::
 
-   run_validation.get_results_sp
-   run_validation.get_results_ml
-   run_validation.all_converged
-   run_validation.both_barrierless
-   run_validation.both_barriered
-   run_validation.barrierless_converged
-   run_validation.is_failed_sp
-   run_validation.parse_neb_info
-   run_validation.get_single_point
+   applications.CatTSunami.ocpneb.run_validation.run_validation.get_results_sp
+   applications.CatTSunami.ocpneb.run_validation.run_validation.get_results_ml
+   applications.CatTSunami.ocpneb.run_validation.run_validation.all_converged
+   applications.CatTSunami.ocpneb.run_validation.run_validation.both_barrierless
+   applications.CatTSunami.ocpneb.run_validation.run_validation.both_barriered
+   applications.CatTSunami.ocpneb.run_validation.run_validation.barrierless_converged
+   applications.CatTSunami.ocpneb.run_validation.run_validation.is_failed_sp
+   applications.CatTSunami.ocpneb.run_validation.run_validation.parse_neb_info
+   applications.CatTSunami.ocpneb.run_validation.run_validation.get_single_point
 
 
 
@@ -36,7 +36,7 @@ Attributes
 
 .. autoapisummary::
 
-   run_validation.parser
+   applications.CatTSunami.ocpneb.run_validation.run_validation.parser
 
 
 .. py:function:: get_results_sp(df2: pandas.DataFrame)