9 Commits

Author	SHA1	Message	Date
Oleg Peil	6438a0dbc6	[VaspConverter] fix mapping from shell/ions to corr-shells	2023-03-27 18:55:10 +02:00
Oleg Peil	1c9190496d	[vasp_converter] close input files explicitly	2023-03-24 17:43:19 +01:00
Alexander Hampel	095f8a0b6a	fix: np.int / np.float / np. complex are depracted (np v1.20) / removed (np v1.24)	2023-01-23 15:40:57 -05:00
AlynJ	c202286341	Elk Transport code and subsequent updates (#229) ... * elk-transport * minor updates * specify explicitly fortran compiler and python exe in CMAKE Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>	2023-01-04 17:16:57 -05:00
Dario Fiore Mosca	39f6af050c	Non-collinear projectors VASP.6.	2022-10-05 16:29:01 -04:00
Alexander Hampel	c4db7e6867	update documentation to use autosummary ... * remove manual module reference files * move hdf5 structure reference to guide * fix various doc strings * remove very old update_archive python script for triqs 1.2 * refine main documentation.rst file -> better overview	2022-03-02 14:13:12 -05:00
Alexander Hampel	93cf096932	changed fermi weights from np array complex to float in accordance with h5 structure	2020-11-24 16:35:27 -05:00
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