Statistiques
| Branche: | Tag: | Révision :

dockonsurf / modules @ 9cd032cf

Nom Taille
ASANN.py 41,34 ko
__init__.py 0 octet
calculation.py 9 ko
clustering.py 8,74 ko
config_arg.py 449 octet
config_log.py 582 octet
dos_input.py 34 ko
formats.py 9,78 ko
isolated.py 6,91 ko
refinement.py 3,44 ko
screening.py 50,11 ko
utilities.py 2,81 ko
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
9cd032cf 07/10/2020 09:52 Carles Marti

Implemented the possibility to exclude the molecule adsorption center from the collision detection.
fe91ddb2 05/10/2020 17:31 Carles Marti

Allow to customize adsorption height. Cleaned code.
365d5b9a 05/10/2020 11:09 Carles Marti

Corrected bug when pre_opt was set to false, the default value of force_field parameter, in pre_opt_confs function, was 'MMFF' (in capitals) while inside the function it was compared to 'mmff' (in lower).
13731dc4 05/10/2020 10:51 Carles Marti

Corrected bug when reading a false value of use_molec_file.
07edc24f 02/10/2020 15:38 Carles Marti

Unified the call of prep_cp2k for differ run_types
1a158b9f 02/10/2020 15:33 Carles Marti

Change project_name value in cp2k input to be the project_name value in dockonsurf input plus the run_type.
609104e3 02/10/2020 15:14 Carles Marti

Updated keyword for turning on internal angles, from chemcat to internal.
5864c86e 02/10/2020 15:03 Carles Marti

Added clause to avoid duplicate configurations when sampling over Euler angles.
d68dd4ad 30/09/2020 19:20 Carles Marti

Corrected bug, old name of internal angles function.
cf40df1b 30/09/2020 19:12 Carles Marti

Revert "Set of changes allowing to record orientational sampling efficiency. Although not to be included in the productive version, interesting to have them recorded in VCS."

This reverts commit b25f77a4

Voir les révisions

Formats disponibles : Atom