6 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	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	a158fec7eb	small fix to read_inp_from_h5 function of Sumk ... split things_to_read into req and optional properties. Only throw error show warning if req parameters are missing.	2020-07-31 11:52:42 +02:00
Alexander Hampel	9d94c78cba	Merge branch 'unstable' into py3 ... merge latest commit de163cce03 for enhanced warning for set_Sigma if ReFreqMesh is too small into py3	2020-06-23 11:24:08 +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
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