Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Addition of FHI-aims interface to CASM #137

Open
wants to merge 48 commits into
base: 0.3.X
Choose a base branch
from
Open
Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
48 commits
Select commit Hold shift + click to select a range
f732bb0
new file: python/casm/casm/aims/__init__.py
Jan 23, 2019
e160e87
modified: python/casm/casm/project/io.py
Jan 23, 2019
b381799
modified: python/casm/casm/aimswrapper/aimswrapper.py
janklinux Jan 24, 2019
1ff6bb6
modified: python/casm/casm/aimswrapper/relax.py
janklinux Jan 24, 2019
d33387e
modified: python/casm/casm/aimswrapper/relax.py
janklinux Jan 24, 2019
b145144
modified: python/casm/casm/aimswrapper/relax.py
janklinux Jan 24, 2019
f3b3b71
modified: python/casm/casm/aims/aims.py
janklinux Jan 24, 2019
d19b0d8
modified: python/casm/casm/aims/io/geometry.py
janklinux Jan 24, 2019
50279a0
modified: python/casm/casm/aims/io/geometry.py
janklinux Jan 24, 2019
f9db0f1
modified: python/casm/casm/aims/io/geometry.py
Feb 5, 2019
4f434f8
Merge branch '0.3.X' of https://github.com/janklinux/CASMcode into 0.3.X
Feb 5, 2019
b393619
modified: python/casm/README.md
Feb 7, 2019
8186730
Merge branch '0.3.X' into 0.3.X
janklinux Mar 19, 2019
538c324
modified: python/casm/casm/aimswrapper/relax.py
Mar 20, 2019
b853cb7
Merge branch '0.3.X' of https://github.com/janklinux/CASMcode into 0.3.X
Mar 20, 2019
7439789
new file: python/casm/casm/scripts/casm_calc.py
Mar 20, 2019
63fa8f8
modified: python/casm/casm/aimswrapper/relax.py
Mar 20, 2019
e2f3c40
modified: python/casm/casm/aimswrapper/relax.py
janklinux Apr 5, 2019
100f4dd
modified: python/casm/casm/vasp/io/incar.py
janklinux Apr 5, 2019
ebc7729
modified: python/casm/casm/aimswrapper/aimswrapper.py
janklinux Apr 10, 2019
cbd6427
modified: python/casm/casm/project/io.py
Apr 11, 2019
dbf4a1e
modified: python/casm/casm/vasp/bands.py
Apr 11, 2019
d7fd14a
new file: python/casm/casm/feff/feff.py
Apr 12, 2019
fb95cb1
modified: python/casm/casm/feff/feff.py
Apr 12, 2019
78222ef
modified: python/casm/casm/feff/feff.py
Apr 12, 2019
37a29ec
modified: python/casm/casm/feff/feff.py
janklinux Apr 13, 2019
03c2ea4
modified: python/casm/casm/feff/feff.py
Apr 13, 2019
c374470
Merge branch '0.3.X' of https://github.com/janklinux/CASMcode into 0.3.X
Apr 13, 2019
704bba6
modified: python/casm/casm/feff/feff.py
janklinux Apr 13, 2019
9f8f252
new file: python/casm/casm/feff/__init__.py
janklinux Apr 13, 2019
66baa55
modified: python/casm/casm/feff/feff.py
janklinux Apr 13, 2019
a0aa985
modified: python/casm/casm/feff/feff.py
janklinux Apr 13, 2019
ea80e92
modified: python/casm/casm/feff/feff.py
janklinux Apr 13, 2019
36074aa
modified: python/casm/casm/feff/feff.py
janklinux Apr 13, 2019
6a13859
modified: python/casm/casm/feff/feff.py
janklinux Apr 13, 2019
8977022
modified: python/casm/casm/scripts/casm_bands.py
janklinux Apr 14, 2019
e6ed97a
modified: python/casm/casm/vasp/bands.py
janklinux Apr 14, 2019
084b5ea
modified: python/casm/casm/vasp/bands.py
Apr 15, 2019
24dbae2
modified: python/casm/casm/project/io.py
janklinux Apr 15, 2019
535ef7d
Merge branch '0.3.X' of https://github.com/janklinux/CASMcode into 0.3.X
janklinux Apr 15, 2019
5267a6e
modified: python/casm/casm/vasp/bands.py
janklinux Apr 17, 2019
1b28f34
modified: python/casm/casm/feff/feff.py
janklinux Apr 17, 2019
dc50d85
modified: python/casm/casm/feff/feff.py
janklinux Apr 17, 2019
dbf6e32
modified: doc/DoxygenLayout.xml
janklinux May 16, 2019
ece5430
modified: python/casm/casm/aims/io/aimsrun.py
janklinux May 16, 2019
af0e5bb
modified: python/casm/casm/aimswrapper/aimswrapper.py
May 16, 2019
7ec9669
On branch 0.3.X
janklinux Jan 29, 2020
ca74480
Merge branch '0.3.X' of https://github.com/prisms-center/CASMcode int…
janklinux Aug 12, 2020
File filter

Filter by extension

Filter by extension


Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
22 changes: 11 additions & 11 deletions doc/DoxygenLayout.xml
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
<doxygenlayout version="1.0">
<!-- Generated by doxygen 1.8.8 -->
<!-- Generated by doxygen 1.8.13 -->
<!-- Navigation index tabs for HTML output -->
<navindex>
<tab type="mainpage" visible="yes" title=""/>
Expand All @@ -24,11 +24,10 @@

<!-- Layout definition for a class page -->
<class>
<briefdescription visible="no"/>
<briefdescription visible="yes"/>
<includes visible="$SHOW_INCLUDE_FILES"/>
<inheritancegraph visible="$CLASS_GRAPH"/>
<collaborationgraph visible="$COLLABORATION_GRAPH"/>
<detaileddescription title=""/>
<memberdecl>
<nestedclasses visible="yes" title=""/>
<publictypes title=""/>
Expand Down Expand Up @@ -63,6 +62,7 @@
<related title="" subtitle=""/>
<membergroups visible="yes"/>
</memberdecl>
<detaileddescription title=""/>
<memberdef>
<inlineclasses title=""/>
<typedefs title=""/>
Expand All @@ -83,8 +83,7 @@

<!-- Layout definition for a namespace page -->
<namespace>
<briefdescription visible="no"/>
<detaileddescription title=""/>
<briefdescription visible="yes"/>
<memberdecl>
<nestednamespaces visible="yes" title=""/>
<constantgroups visible="yes" title=""/>
Expand All @@ -95,6 +94,7 @@
<variables title=""/>
<membergroups visible="yes"/>
</memberdecl>
<detaileddescription title=""/>
<memberdef>
<inlineclasses title=""/>
<typedefs title=""/>
Expand All @@ -107,12 +107,11 @@

<!-- Layout definition for a file page -->
<file>
<briefdescription visible="no"/>
<briefdescription visible="yes"/>
<includes visible="$SHOW_INCLUDE_FILES"/>
<includegraph visible="$INCLUDE_GRAPH"/>
<includedbygraph visible="$INCLUDED_BY_GRAPH"/>
<sourcelink visible="yes"/>
<detaileddescription title=""/>
<memberdecl>
<classes visible="yes" title=""/>
<namespaces visible="yes" title=""/>
Expand All @@ -124,6 +123,7 @@
<variables title=""/>
<membergroups visible="yes"/>
</memberdecl>
<detaileddescription title=""/>
<memberdef>
<inlineclasses title=""/>
<defines title=""/>
Expand All @@ -137,9 +137,8 @@

<!-- Layout definition for a group page -->
<group>
<briefdescription visible="no"/>
<briefdescription visible="yes"/>
<groupgraph visible="$GROUP_GRAPHS"/>
<detaileddescription title=""/>
<memberdecl>
<nestedgroups visible="yes" title=""/>
<dirs visible="yes" title=""/>
Expand All @@ -161,6 +160,7 @@
<friends title=""/>
<membergroups visible="yes"/>
</memberdecl>
<detaileddescription title=""/>
<memberdef>
<pagedocs/>
<inlineclasses title=""/>
Expand All @@ -183,12 +183,12 @@

<!-- Layout definition for a directory page -->
<directory>
<briefdescription visible="no"/>
<briefdescription visible="yes"/>
<directorygraph visible="yes"/>
<detaileddescription title=""/>
<memberdecl>
<dirs visible="yes"/>
<files visible="yes"/>
</memberdecl>
<detaileddescription title=""/>
</directory>
</doxygenlayout>
3 changes: 3 additions & 0 deletions python/casm/README.md
Original file line number Diff line number Diff line change
Expand Up @@ -112,6 +112,9 @@ Individual Package dependencies include:

- **prisms_jobs** ([https://prisms-center.github.io/prisms_jobs_docs](https://prisms-center.github.io/prisms_jobs_docs))

- **atomate** ([https://github.com/hackingmaterials/atomate])(https://github.com/hackingmaterials/atomate)

- ** pymatgen** ([https://github.com/materialsproject/pymatgen])(https://github.com/materialsproject/pymatgen)

Generating html documentation
-----------------------------
Expand Down
3 changes: 3 additions & 0 deletions python/casm/casm/aims/__init__.py
Original file line number Diff line number Diff line change
@@ -0,0 +1,3 @@
"""A module for interacting with FHI-aims"""

__all__ = dir()
Loading