LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-06-25 22:52:20 +02:00
Code Issues Releases Wiki Activity
1,344 Commits 17 Branches 20 Tags 84 MiB
b30559a212
Commit Graph

216 Commits

Author SHA1 Message Date
Dylan Simon
ff8124ea24 [jenkins] inject test failure to test email 2020-08-03 11:25:11 -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
Gernot J. Kraberger
8e4c923d21 [block_structure] create_matrix etc. 2019-07-18 13:56:54 +02:00
Gernot J. Kraberger
8130d6b9fc block_structure: pick_gf_struct_sumk with transformation 
plus little bug fixes
 2019-07-18 13:56:53 +02:00
Gernot J. Kraberger
6a889fab8c block_structure: convert_gf with transformation 2019-07-18 13:56:52 +02:00
Gernot J. Kraberger
e9bfb3ed2c block_structure: effective_transformation_solver 2019-07-18 13:56:51 +02:00
Gernot J. Kraberger
bc78560ee1 block_structure: add corr_to_inequiv 2019-07-18 13:56:51 +02:00
Gernot J. Kraberger
2d48119876 block_structure: effective_transformation_sumk 2019-07-18 13:56:50 +02:00
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
8f5722a98e changed vasp_converter test such that hdf5 files include proj_or_hk flag 2019-07-02 11:10:08 +02:00
Malte Schüler
d2263ae3d5 removed corr again from test files for backward compatibility 2019-07-01 11:36:56 +02:00
Malte Schüler
251e3c16f3 added 'corr' flag to tests of converter 2019-07-01 11:29:00 +02:00
Malte Schüler
1dd7552529 plovasp: added documentation and tests 2019-06-28 14:47:15 +02:00
Nils Wentzell
24f49da39c [cmake] Do not enable compiler warnings globally but instead through an interface target 2019-06-26 11:06:12 -04:00
Nils Wentzell
9315b02800 We should be using the triqs::gtest target for linking 2019-04-22 11:25:20 -04:00
Nils Wentzell
ff9536bf91 [cmake] Fix in specification of working directory for python tests 2019-04-12 18:06:44 -04:00
Nils Wentzell
095409d879 Major cleaning, Synchronize project structure with qmc codes 2019-04-12 16:36:03 -04:00
Manuel
a8c7569830 change del to with when reading hdf 2018-12-06 17:28:49 -05:00
Manuel
e8303aea2a Fix include in converter test 2018-12-04 12:59:02 -05:00
Oleg E. Peil
c2dfc3fb6c fix (plovasp tests): remove pytriqs... prefix from imports 2018-12-04 12:54:29 -05:00
Oleg Peil
a304e0ed36 Fixed bugs in converter tests 2018-12-04 12:52:02 -05:00
Oleg Peil
d029aa8e3e Added two tests to check conversion to h5 DFT input 2018-12-04 12:52:02 -05:00
Oleg Peil
04e1e86a4b Added test of input of ion equiv groups 2018-12-04 12:52:02 -05:00
Oleg Peil
14f8b1d9e1 Fixed tests affected by recent changes 2018-12-04 12:52:02 -05:00
Nils Wentzell
16fe4b2eab Minor correction to 759bb9d 2018-11-29 10:46:57 -05:00
Nils Wentzell
759bb9da1d Fix the sanitizers for MacOs 2018-11-21 16:52:55 -05:00
Gernot J. Kraberger
d8a2693123 block_structure: introduce space parameter 
in methods convert_gf, create_gf, check_gf
 2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
f0de5c62b5 block_structure: add gf_struct_***_list and _dict 
now sumk is given in the list format and
solver is given in the dict format
 2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
2b490d1485 block_structure: convert_gf: add G_out, let G_struct be sumk 2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
6c908e9c6e block_structure: add check_gf method 2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
6ed84c078f Add option to measure python test coverage 2018-09-06 15:09:30 +02:00
Gernot J. Kraberger
8f1011e389 change python build directory 
so that we can use the real include in the tests
 2018-09-06 13:48:24 +02:00
Manuel
ba0cfa9013 Add doc to VASP converter concerning block structure 2018-07-09 10:50:36 -04:00
Nils Wentzell
2468331dc1 Merge branch 'unstable' 2018-05-26 23:57:56 +02:00
Nils Wentzell
1bab92c721 Merge tag '1.5' 
Release 1.5
 2018-05-26 23:56:46 +02:00
Nils Wentzell
cd918159d1 Fix analyze_block_structure test 2018-05-26 23:50:45 +02:00
Manuel
60482613a1 Remove tail from test 2018-05-26 23:50:45 +02:00
Manuel
d0ea51a1f5 Add make_copies in BlockGf construction. 2018-05-02 16:07:51 -04:00
Manuel
07397ca42e Merge remote-tracking branch 'gernot/analyze_block_structure_from_gf' into analyze_block_structure_from_gf 2018-05-02 11:40:38 -04:00
Nils Wentzell
72c7f57110 Fix #89 Adjustments after recent triqs/cthyb gf_struct typechange 
-Adjust gf_struct keyword argument of CTHyb from dict : str -> indices
to list of pairs: [ [str, indices], ... ] in accordance with
recent cthyb/triqs changes

-Fix set_operator_structure in srvo3_Gloc.py test accordingly

-TODO: Adjust gf_struct appearences throughout dft_tools accordingly
 2018-04-30 19:05:18 +02:00
Manuel
3cfca94b1f Include kappa in transport test 2018-04-30 11:07:13 -04:00
Nils Wentzell
6be41fb47a [cmake] Prepend UBSan options to Env 2018-04-24 23:59:32 +02:00
Nils Wentzell
6aa4eee0f4 [cmake] Fixing usage of ubsan with Minimal RT, some cleaning 
- Use UBsan Minimal RT if found
- Prioritize gcc-7 directories over older
- Set UBSan options for c++/python tests
 2018-04-24 23:34:14 +02:00
Gernot J. Kraberger
f8731f1bfe Fix test 
the testing threshold has to be more generous than the
analyzing threshold
 2018-04-03 17:11:59 +02:00
Nils Wentzell
f65e5bfbad Further cleanining, switching to static library 
-Disable LINTing in test macros with comment // NOLINT
-Enable static analyzers for c++ tests
-Switch app4triqs_c to static library
 Dynamic was pickung up previously installed libapp4triqs_c.so in tests
 Also there is no need to be dynamic for applications
-Fix previous change in HeaderFilterRegex:
 'app4triqs/c++' was blocking all headers for clang-tidy checks.
 'app4triqs' works well, but we cannot install any other headers into
 app4triqs folder structure.
 We thus had to create INSTALL_DIR in travis.yml
 2018-03-26 00:31:39 +02:00
Nils Wentzell
e3c4366d54 Enable all compiler warnings, Include Triqs headers as SYSTEM, fix linker for sanitizers 2018-03-25 20:15:49 +02:00
Nils Wentzell
f2d7e84bdd Major update and Cleaning 
-consistent indends in all cmake files
-add static analyzer checks with both cppcheck and clang-tidy
-add dynamic analyzer checks with Address Sanitizer and option ASAN
-add dynamic analyzer checks with Undefined Behavior Sanitizer and option UBSAN
-Further Cleaning and Comments
 2018-03-25 19:21:18 +02:00
Nils Wentzell
2b76c51f12 First draft of the triqs application skeleton 2018-03-22 18:16:10 +01:00
Gernot J. Kraberger
8d6d8b53c5 SumkDFT: analyze_block_structure_from_gf for Gf Re/Im Time/Freq 2018-03-19 11:09:31 +01:00
Gernot J. Kraberger
318c5a36e7 SumkDFT: adapt symm_deg_gf to work with the new deg_shells 2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
69aa894586 analyze_block_structure_from_gf test 2018-02-28 14:24:30 +01:00