LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-23 04:43:42 +01:00
Code Issues Releases Wiki Activity
933 Commits 10 Branches 21 Tags 87 MiB
d957772905
Commit Graph

141 Commits

Author SHA1 Message Date
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
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
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
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
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
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
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