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265 Commits

Author SHA1 Message Date
Jonathan Karp 783dba2ae3
update SVO tutorial for dft tools 3 
I changed the expression for gf_struct so that it works with dft_tools 3. 

While I was at it, I took out the definition of 'l' since it's not used
 2021-02-25 12:41:57 -05:00
Hermann Schnait b4040055b5
triqs3 bugfix in doc 
Brackets for print-statement were missing
 2021-01-14 10:41:10 +01:00
Alexander Hampel 7ed25b8ae7 fix for malformed cmake options table 2020-10-06 09:16:59 -04:00
Alexander Hampel 526e1b1277 update link to dft_tools github in sidebar 
The link in the sidebar of the github logo to the dft_tools repo was wrong
 2020-09-08 19:23:16 +02:00
Nils Wentzell df285d3fb8 Merge remote-tracking branch 'app4triqs-remote/3.0.x' into unstable 2020-08-10 11:19:42 -04:00
Nils Wentzell 57a08de155 [doc] Revert to cloudflare mathjax url 2020-08-10 11:13:14 -04:00
Nils Wentzell a15569f18b [doc] No need to store agogo sphinx theme 2020-08-10 11:13:14 -04:00
Nils Wentzell cb4f4711cb [doc] Fix sidebar version number 2020-08-08 21:19:37 -04:00
Nils Wentzell de8b2bd95e Merge remote-tracking branch 'app4triqs-remote/3.0.x' into unstable 2020-08-08 16:37:03 -04:00
Alexander Hampel b3763ffb0f typo fix in ChangeLog 2020-08-06 09:40:44 +02:00
Manuel Zingl 3a78f18cfc dmftproj: add option to specify band indices 
This adds another option and a mode flag in dmftproj:
 * third value in window line defines now the mode
 * new option to provide an energy window where all
   bands which are within the window (at least at one k-point)
   are taken into account for the projectors.
 * updates to documention to reflects those changes
 2020-08-04 17:48:06 +02:00
Alexander Hampel 1323ccbe65 fix for rst file 2020-08-04 10:58:04 +02:00
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 
* 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