Statistiques
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dockonsurf / modules @ a44ad3c2

Nom Taille
ASANN.py 41,34 ko
__init__.py 0 octet
calculation.py 13,23 ko
clustering.py 8,59 ko
config_arg.py 449 octet
config_log.py 719 octet
dos_input.py 38,61 ko
formats.py 11,32 ko
isolated.py 7,12 ko
refinement.py 3,7 ko
screening.py 50,63 ko
utilities.py 2,82 ko
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
a44ad3c2 22/11/2020 19:58 Carles Martí

Raise an error if no configurations are generated at the Screening stage. Corrected fallback value of collision_threshold option in input file.
017c5dbc 22/11/2020 18:19 Carles Martí

Corrected error when input file names contained the mandatory file name but it was not exactly the name (eg. 'INCAR-iso').
cdc1edbe 22/11/2020 17:56 Carles Martí

Implemented read coordinates and energies for vasp calculation.
234eefed 22/11/2020 17:41 Carles Martí

Implemented check on finished vasp calculation.
748a6036 21/11/2020 20:21 Carles Martí

molec_file supports POSCAR/CONTCAR files.
14e0b660 20/11/2020 19:50 Carles Martí

Added else clause for the scheduler/batch_quequing_system. Changed fallback values. Adjust docstrings, reformat code and other stylistic changes.
9d3b680c 20/11/2020 19:41 Carles Martí

Implemented the possibility to run calculations with VASP.
78fcb188 19/11/2020 17:58 Carles Martí

Included warnings in log file.
4387ce69 29/10/2020 13:19 Carles Marti

Removed TODO
bb387578 29/10/2020 13:18 Carles Marti

Added track for isolated conformer in screening.py

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