55 Commits

Author	SHA1	Message	Date
mmerkel	aacb8847ac	Clean-up: float comparison tolerances and few minor things	2020-08-17 19:31:32 +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	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
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