dft_tools

Commit Graph

Author	SHA1	Message	Date
Alexander Hampel	1e3578cac8	fix: np.int/np.float/np.complex are deprecated (np v1.20) / rm (np v1.24)	2023-02-07 14:17:51 -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

Author

SHA1

Message

Date

Alexander Hampel

1e3578cac8

fix: np.int/np.float/np.complex are deprecated (np v1.20) / rm (np v1.24)

2023-02-07 14:17:51 -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

3 Commits