Alexander Hampel
378f743b09
Update for hdf5 structure reference
...
- added missing corr to inequiv information
- added a Vasp specific section and added missing information
2020-08-04 10:51:01 +02:00
Nils Wentzell
eb68c32562
Update changelog for app4triqs 3.0.0 release
2020-08-03 15:39:20 -04:00
Alexander Hampel
5d406b22d9
complete ChangeLog with missing commits from BSrotations branch
2020-08-03 18:53:49 +02:00
Nils Wentzell
e15e3232f6
[doc] Some cleaning / resorting in 3.0.0 changelog
2020-07-31 09:38:01 -04:00
Alexander Hampel
79df43d255
first draft for 3.0 changelog
2020-07-31 12:55:58 +02:00
Nils Wentzell
9c23827e01
[doc] Add missing theme images
2020-07-27 15:25:32 -04:00
Nils Wentzell
6aff3f1a39
[cmake] Default to -DBuild_Deps=IfNotFound, adjust install instructions
2020-06-24 10:13:32 -04:00
Nils Wentzell
e9d06414af
Merge remote-tracking branch 'app4triqs-remote/unstable' into py3
2020-06-23 09:23:50 -04:00
Alexander Hampel
a1209f8a53
renamed converters from app_converter.py to app.py
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* adapted all occurences of the converter script file names including
the doc files
* fixed one failing test: Py_basis_transformation.py
2020-06-23 11:13:00 +02:00
Alexander Hampel
f27399758e
Merge branch 'unstable' into py3
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merged unstable into py3
* include the major changes of a94f8ed942
2020-06-23 10:53:52 +02:00
Nils Wentzell
81096e417e
[cmake] Properly set PATH environment for c++2rst custom command
2020-06-18 17:10:15 -04:00
Nils Wentzell
354f1420c1
[doc] Minor fix in install instructions
2020-06-10 16:47:19 -04:00
Nils Wentzell
612f9b8076
[doc] Use https over http in intersphinx_mapping
2020-06-10 16:46:58 -04:00
Nils Wentzell
09ed5c40ad
Merge remote-tracking branch 'app4triqs-remote/py3' into py3
2020-06-10 13:38:21 -04:00
Alexander Hampel
11d394fd5b
synchronize dfttools with app4triqs structure
...
* moved the plovasp C++ code to c++/triqs_dft_tools/converters/vasp
* added global header triqs_dft_tools/triqs_dft_tools.hpp
* python dir based on single cmakelist file
* registered C++ tests for plovasp
* corrected imports for py3 tests for plovasp
* corrected block order in sigma_from_file and srvo3_Gloc
* exchanged ref files for sigma_from_file, srvo3_Gloc, SrVO3.ref.h5
* moved vasp converter bash scripts from dir shells to bin dir
2020-06-10 17:45:53 +02:00
Nils Wentzell
4139230849
[doc] Update url in intersphinx_mapping for python
2020-06-08 15:36:27 -04:00
Nils Wentzell
c98b36140a
[doc] Update autorun to latest version, default to utf8 encoding
2020-06-08 14:49:06 -04:00
jkarp314
e62839f10f
Update conv_W90.rst
2020-06-03 20:12:13 -04:00
jkarp314
e10ed91e3d
Update conv_W90.rst
2020-06-03 12:39:37 -04:00
jkarp314
0c4c793a3d
Update LaVO3_w90.inp
2020-06-03 12:35:15 -04:00
Nils Wentzell
fbe3f2fa0a
[cmake] Prefer the use of PROJECT_NAME in most CMakeLists.txt files
2020-05-28 11:20:01 -04:00
Nils Wentzell
96b305fe8e
[doc] Add sphinx.ext.githubpages to conf.py.in
2020-05-28 10:58:07 -04:00
Nils Wentzell
97c5cad66e
[py3] Run port_to_triqs3 script
2020-05-27 11:30:24 -04:00
Nils Wentzell
aea8d18739
[cmake] In extract_flags allow extraction of BUILD_INTERFACE flags
2020-05-15 14:43:08 -04:00
Nils Wentzell
dbed8f20d5
[cmake] Properly set PYTHONPATH for cpp2rst custom_command
2020-05-15 12:09:22 -04:00
Nils Wentzell
6e4598ce07
[cmake] Add PROJECT_NAME prefix to targets in doc dir to avoid naming conflicts
2020-05-13 16:06:27 -04:00
Markus Aichhorn
a94f8ed942
Merge pull request #138 from TRIQS/BSrotations
...
BlockStructure and rotations
2020-05-13 12:17:15 +02:00
Nils Wentzell
a631b46d14
[cmake] Documentation build no longer requires triqs to be build with doc
2020-05-07 17:50:56 -04:00
Alexander Hampel
f3dfd1bc6a
added Wien2k doc link
2020-05-07 13:49:41 +02:00
Alexander Hampel
0552cf2057
Update doc/guide/blockstructure.rst
2020-05-07 13:28:22 +02:00
aichhorn
0ce04d34a7
finished SOC tutorial
2020-05-05 10:29:13 +02:00
aichhorn
4b09b97ce4
Included block_structure.convert_operator() in doc and non-SOC tutorial
2020-04-30 12:47:03 +02:00
aichhorn
85d4664d96
started SOC tutorial
2020-04-27 16:22:11 +02:00
Nils Wentzell
b9d934554c
[cmake] Manage dependencies in a seperate deps subdirectory
2020-04-22 15:04:30 -04:00
Nils Wentzell
4698f9db6e
[py3] Run 2to3 on all ipython notebooks
2020-04-09 14:47:51 -04:00
Nils Wentzell
961215ccac
Adjust to nda/h5 changes in triqs pytriqs.archive -> h5
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-pytriqs.archive.hdf_archive_schemes -> h5.formats
2020-04-08 17:41:18 -04:00
Nils Wentzell
97d4e0b402
[py3] Run 2to3 -w -n **/*.py **/*.py.in
2020-04-08 16:13:42 -04:00
aichhorn
c1fdfd1d8f
Added Tutorial fro basis rotations: Sr2MgOsO6 w/o SOC
2020-04-07 20:50:37 +02:00
Nils Wentzell
ed1e683b69
Port py files to python3
2020-04-03 16:21:07 -04:00
hschnait
ec2184259e
Correct description of Transformation matrix
2020-03-31 15:54:16 +02:00
aichhorn
5f2782980e
worked on the sr2mgoso6 tutorial
2020-03-31 09:43:05 +02:00
aichhorn
d6977d8bee
cleaned up files in Sr2MgOsO6 doc
2020-03-30 15:55:02 +02:00
aichhorn
a77844ea1a
First draft of the Sr2MgOsO6 w/o SOC doc
2020-03-30 15:46:54 +02:00
aichhorn
a3f792386e
updated SOC doc
2020-03-30 13:24:14 +02:00
aichhorn
3d649f0db5
finalised doc on automatic basis rotations
2020-03-27 23:40:06 +01:00
Alexander Hampel
c92e814211
added missing info for marking equivalent sites
2020-03-27 18:00:32 -04:00
aichhorn
ae5720f75b
added the basic BlockStructure documentation
2020-03-27 11:58:25 +01:00
Nils Wentzell
321bf87e8a
[doc] Fix crosslinking with triqs and cthyb website
2020-03-23 17:10:45 -04:00
Nils Wentzell
490bdd92af
Minor changelog corrections
2020-03-23 17:05:07 -04:00
Nils Wentzell
4ae585ac8b
Add section on Anaconda packages to install page, Update Changelog for 2.2.1
2020-03-23 17:00:36 -04:00
aichhorn
3c998adb71
[doc] First draft of the blockstructure documentation
2020-02-26 14:06:01 +01:00
aichhorn
8e28518a31
small bugfix with capital letters in BasisRotation
2020-02-24 15:59:28 +01:00
aichhorn
ad0f2b54b9
Reshuffled doc on SOC and Basisrotations
2020-02-24 15:42:28 +01:00
aichhorn
1f2c0d3230
Updated ChangeLog.md
2020-02-18 16:30:03 +01:00
aichhorn
b647762349
Merge branch 'merge_vasp2dmft' into unstable
2020-02-17 15:19:58 +01:00
aichhorn
17592fe769
Revert "Extended the documentation for the VASP interface, with more precise statements about the actual implementation."
...
This reverts commit 6cedb8aaaa
2020-02-17 15:19:30 +01:00
Alexander Hampel
25b76e567e
implemented changes requested by @opeil
2020-01-30 14:12:07 -05:00
Alexander Hampel
cf6789fd97
changes to VASP CSC calculations in doc.
2020-01-03 11:01:08 +01:00
Malte Schueler
13252201e3
minor improvments in plovasp documentation
2019-12-20 10:51:58 +01:00
Nils Wentzell
357c4b81ba
[cmake] Use PROJECT_BINARY_DIR over CMAKE_BINARY_DIR
2019-12-16 10:54:50 -05:00
Alexander Hampel
fae8887f4f
Final small correction to Tutorials.
2019-12-05 11:15:52 -05:00
Alexander Hampel
18abc77e33
SVO tutorial finalized, added remarks on VASP version in VASP interface guide, added CSC guide, small typo corrections in other files
2019-12-04 19:19:22 -05:00
Alexander Hampel
e26444201a
Updated reference documentation for PLOVASP classes and functions.
2019-12-04 12:32:00 -05:00
Alexander Hampel
4d50e41135
First part of revamping the VASP interface documentation. Rewrote the interface with VASP guid. Removed the unused doc/vasp/* files. Start for SVO VASP tutorial as ipynb
2019-12-03 19:29:09 -05:00
Nils Wentzell
7b91cfbbb3
[doc] Fix sphinx target dependencies for the case of no CPP2PY modules
2019-12-02 15:16:13 -05:00
Alexander Hampel
6cedb8aaaa
Extended the documentation for the VASP interface, with more precise statements about the actual implementation.
2019-11-05 11:40:23 -05:00
Nils Wentzell
b7dafbd2e6
Use PROJECT_VERSION over APP4TRIQS_VERSION
2019-10-28 18:23:15 -04:00
Manuel Zingl
ef74ea30b8
Update Changelog
2019-10-15 10:06:35 -04:00
Nils Wentzell
9f5aa8578c
[cmake] Provide extract_flags macro in share/cmake directory, simplify creation of docs_cpp2rst target
2019-09-24 15:17:47 -04:00
Malte Schüler
7a6450b6fa
implemented multiple ncsf VASP cycles
2019-09-16 10:59:46 +02:00
Nils Wentzell
bdf91fa925
[app4triqs] Include cpp2rst_generated/contents in toctree
2019-09-04 17:37:50 -04:00
Nils Wentzell
28d600f149
[app4triqs] Rename files and Python module from toto to app4triqs
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-Automatically detect any wrap generator files
-rename tests to basic/Py_Basic
2019-09-04 17:37:50 -04:00
Nils Wentzell
f28f0e68a4
[doc] Add cpp2rst and example output generation to doc building
2019-08-27 15:43:37 -04:00
Nils Wentzell
66f270e741
App4triqs changelog
2019-08-27 15:42:39 -04:00
Manuel
2d491050cc
[doc] Make doc around .indmftpr clear (issue #122 )
2019-08-26 13:19:14 -04:00
Nils Wentzell
cd758dd639
[doc] Add triqs-link to welcome page
2019-08-19 18:25:15 -04:00
Nils Wentzell
ce19003682
[doc] Update triqs links in conf.py.in
2019-08-19 18:10:26 -04:00
Malte Schüler
d61b55f0a4
uncompleted work on csc NiO tutorial
2019-07-19 13:33:11 +02:00
Hermann Schnait
b9a20200ca
Merge branch 'gernotsandmychanges' into HEAD
2019-07-18 14:27:13 +02:00
Hermann Schnait
8016152c5e
Documentation for basis rotations
2019-07-18 14:16:37 +02:00
Gernot J. Kraberger
ff40e8e0f0
[doc] block_structure: small fixes
2019-07-18 13:56:52 +02:00
Gernot J. Kraberger
5fd74f73b7
start with Sr2RuO4 guide
2019-07-18 13:56:49 +02:00
Nils Wentzell
bb3eb8ecad
[cmake] Install svg figures together with documentation
2019-07-16 11:26:38 -04:00
Malte Schüler
8f184fc963
tests for plovasp's H(k) and complement. Further work on NiO tutorial
2019-07-12 16:04:10 +02:00
Malte Schüler
a882ffa575
work in NiO tutorial
2019-07-08 09:55:22 +02:00
Malte Schüler
1eecf80b66
added VaspConverter to reference manual
2019-07-03 13:06:50 +02:00
Nils Wentzell
1ececb7a4b
[cmake] Bump Version number and triqs requirement to 2.2.0
2019-07-02 10:54:38 -04:00
Nils Wentzell
d02eff9ce3
[cmake] Consistently use PROJECT_SOURCE_DIR over CMAKE_SOURCE_DIR
2019-06-26 11:35:52 -04:00
aichhorn
ba47c6a206
remove some bugs in the SrVO3 tutorial
2019-06-11 17:41:43 +02:00
aichhorn
06273aff93
remove old reference to path_to_triqs from install.rst
2019-06-11 17:21:51 +02:00
Nils Wentzell
5fda45520c
[doc] Keep toctree (depth2) in index.rst
2019-05-22 16:50:43 -04:00
Manuel
64d9215dd0
Bring install.rst in line with other applications
2019-05-16 18:20:18 -04:00
egcpvanloon
ac33d05faf
Update install.rst: add missing cmake command
2019-05-06 14:28:29 +02:00
Nils Wentzell
ff6ff34be8
[doc] Install doc files to share/doc/triqs_dft_tools
2019-04-26 15:08:57 -04:00
Nils Wentzell
31d6199c90
[doc] Fix github logo
2019-04-26 14:34:20 -04:00
Nils Wentzell
a1ecfd883f
[cmake] Prepare packaging for 2.1.0 release
2019-04-26 14:25:58 -04:00
Nils Wentzell
c492078f77
[doc] Major cleaning of doc targets and CMakeLists.txt
2019-04-26 12:40:44 -04:00
Nils Wentzell
219bd830a5
[doc] Minor cleanings of app4triqs doc examples
2019-04-26 10:23:58 -04:00
Nils Wentzell
1d2e845f66
[doc] Disable copy of rst-files to binary dir
2019-04-26 10:20:06 -04:00
Olivier Parcollet
038b41bd47
minor
2019-04-25 15:48:58 -04:00
