3
0
mirror of https://github.com/triqs/dft_tools synced 2024-12-23 04:43:42 +01:00
Commit Graph

250 Commits

Author SHA1 Message Date
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
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
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
* 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
merged unstable into py3

* include the major changes of a94f8ed942
  of blockstructure.py
* adapted all code to python 3
* fixed all tests
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
-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