Statistiques
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dockonsurf / modules @ 0d2f159a

Nom Taille
ASANN.py 41,34 ko
__init__.py 0 octet
calculation.py 13,44 ko
clustering.py 8,6 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 50,69 ko
utilities.py 2,82 ko
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
0d2f159a 24/11/2020 19:32 Carles Martí

Check that ase can read OUTCAR, else consider the calculation as unfinished.
7f5fcd41 24/11/2020 19:20 Carles Martí

Added special_atoms on the reading of 'use_molec_file'.
1f1d0644 24/11/2020 18:07 Carles Martí

Removed TODO.
c492296f 24/11/2020 18:03 Carles Martí

Corrected import statement.
d566f8e6 22/11/2020 20:12 Carles Martí

Corrected error when creating creating files in configuration directories.
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.

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