LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-11-09 07:33:47 +01:00
Code Issues Releases Wiki Activity
1,073 Commits 10 Branches 21 Tags 85 MiB
783dba2ae3
Commit Graph

166 Commits

Author SHA1 Message Date
Nils Wentzell
056c421871 Fit tail explicitly in analyse_block_structure_from_gf2.py 2020-08-13 17:17:07 -04:00
Alexander Hampel
af8cde628e small adjustments to Vasp converter (closes #146) 
* adding kpts_basis, kpts, and kpt_weights to h5 dft_input
* read these properties as optional arguments in Sumk_dft.py
* change accordingly the ref h5 files for vasp converter test
* soon all converters are demanted to store those properties
* bz_weights should then be replaced by kpt_weights
* closes PR #146
 2020-08-03 12:39:34 +02:00
Alexander Hampel
79a72fdd98 fixes CMakeLists from previous commit for running vasp tests 2020-08-03 12:25:08 +02:00
Alexander Hampel
7ce4316bbc fixed py tests for vasp converter not running, fixed test imports, rm plocar_io test (not used) 2020-08-03 12:17:16 +02:00
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
d957772905 Merge remote-tracking branch 'app4triqs-remote/py3' into py3 2020-06-10 18:04:59 -04:00
Nils Wentzell
5156e45b5b [cmake] Make sure to use namespaced targets in c++ test dir 2020-06-10 17:25:03 -04:00
Nils Wentzell
97476c1a1f Replace remaing occurances of SrVO3.h5 with SrVO3.ref.h5 2020-06-10 12:48:43 -04:00
Alexander Hampel
f4112b3cca removed SrVO3 now SrVO3.ref.h5 and changed the test 2020-06-10 18:17:16 +02:00
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
Jonathan Karp
37e0cb83d4 unit test for the Fermi energy in the wannier90 converter 2020-05-31 21:04:35 -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
Dylan Simon
852066938a Update triqs python module name 2020-05-27 20:16:37 -04:00
Nils Wentzell
97c5cad66e [py3] Run port_to_triqs3 script 2020-05-27 11:30:24 -04:00
Markus Aichhorn
a94f8ed942
Merge pull request #138 from TRIQS/BSrotations 
BlockStructure and rotations
 2020-05-13 12:17:15 +02:00
Philipp Dumitrescu
055e7519ba add PythonSupport; change Doc build control flow 
* change in Build_Documentation control flow
* don’t Build_Documentation of deps if EXCLUDE_FROM_ALL
* export new APP4TRIQS_WITH_PYTHON_SUPPORT variable in config.cmake
 2020-05-07 17:35:43 -04:00
Nils Wentzell
6d4289e024 [cmake] rename project_warnings to project specific target, to not export it 2020-04-29 15:31:36 -04:00
hschnait
37ccb46a8c Add convert_operator method to block_structure + Tests 2020-04-29 16:15:14 +02:00
Nils Wentzell
1ff66fd1f3 [cmake] Minor cleanings 2020-04-24 17:51:19 -04:00
Nils Wentzell
b9d934554c [cmake] Manage dependencies in a seperate deps subdirectory 2020-04-22 15:04:30 -04:00
Nils Wentzell
2736682002 [cmake] Remove googletest subtree 2020-04-22 14:56:53 -04:00
Alexander Hampel
bb7419f586 fix for the sigma_from_file test, commit 05fd3fe3bdf45cf21a021cb204449050057d1435 revealed that the test never worked correctly 2020-04-16 12:22:33 -04:00
Alexander Hampel
508f6b393c changed ref file for block structure test, since the order in dicts is not guaranteed the test failed as the order in py3 changed 2020-04-15 11:28:51 -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
6cc6cd8b7a Do not use deprecated set_from_inverse_fourier 2020-04-08 17:41:18 -04:00
Nils Wentzell
45999d1edc [cmake] Properly use TRIQS_PYTHON_EXECUTABLE for testing 2020-04-08 17:41:18 -04:00
Nils Wentzell
b2a447d07d Relative imports should only be used within modules 2020-04-08 17:41:18 -04:00
Nils Wentzell
b2a5e93c1f [py3] Fix tests based on ordering in dictionaries 2020-04-08 17:41:14 -04:00
Nils Wentzell
484e10ef1f [py3] Be sure to properly use floor division in various places 2020-04-08 17:41:06 -04:00
Nils Wentzell
97d4e0b402 [py3] Run 2to3 -w -n **/*.py **/*.py.in 2020-04-08 16:13:42 -04:00
Nils Wentzell
2d4b9c6298 [cmake] Use PYTHON_EXECUTABLE over PYTHON_INTERPRETER to be consistent with gtest, pybind .. 2020-04-03 16:22:09 -04:00
Nils Wentzell
68cac838cc Adjust hdf5 usage to changes in triqs/nda 2020-04-03 16:20:03 -04:00
Alexander Hampel
d9a8271b4e updated test h5 file for LNO converter test, because of fixed bug 2020-04-01 12:03:07 -04:00
Nils Wentzell
357c4b81ba [cmake] Use PROJECT_BINARY_DIR over CMAKE_BINARY_DIR 2019-12-16 10:54:50 -05:00
Malte Schüler
ce6ff62af4 fixed tests for reading e-fermi from DOSCAR. Clean up of plovasp (prints from bugfixing 2019-11-25 09:53:05 +01:00
Malte Schüler
6b11183f4d fixed tests for incorporating kpts 2019-11-21 21:34:37 +01:00
Nils Wentzell
09b0a68b26 [cmake] Fix cppcheck invocation, add --force to cppcheck options 2019-11-21 11:54:10 -05:00
Nils Wentzell
a26bfae4d1 [cmake] Bump cppcheck c++ standard to c++17 2019-09-24 17:50:38 -04:00
Nils Wentzell
31433b69fb [cmake] Build gtest from test/c++/gtest and use gtest_main target 2019-09-06 16:52:59 -04:00
Nils Wentzell
da55635d5c Include gtest as a git subtree in test/c++/gtest 2019-09-06 16:12:18 -04:00
Nils Wentzell
28d600f149 [app4triqs] Rename files and Python module from toto to app4triqs 
-Automatically detect any wrap generator files
-rename tests to basic/Py_Basic
 2019-09-04 17:37:50 -04:00
Nils Wentzell
c87aceed37 [cmake] Generate list of all tests through GLOB_RECURSE by default 2019-08-20 14:32:21 -04:00
Manuel
35584a841c Add test for calculate_diagonalization_matrix 2019-08-15 20:18:40 -04:00
Nils Wentzell
3b1b412b4e Correction to previous commit, run c++ tests in proper test directory 2019-08-02 14:24:45 -04:00
Nils Wentzell
63109a445b [cmake] Generalize test/c++/CMakeLists.txt file to allow subdirectories and globbing 2019-07-31 11:08:23 -04:00
Hermann Schnait
b9a20200ca Merge branch 'gernotsandmychanges' into HEAD 2019-07-18 14:27:13 +02:00
Hermann Schnait
9bc4643fdf Update unit tests and bugfixes in BlockStructure 2019-07-18 14:15:43 +02:00
Hermann Schnait
ba79a7f708 Modified map_gf_struct to remove degshells + update test case 2019-07-18 14:15:35 +02:00
Hermann Schnait
3d0adafad2 Modified test-reference files to changed degshells when picking gf-struct 2019-07-18 14:15:35 +02:00