Statistiques
| Branche: | Tag: | Révision :

dockonsurf / modules @ 07edc24f

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 33,15 ko
formats.py 9,78 ko
isolated.py 6,91 ko
refinement.py 3,44 ko
screening.py 47,49 ko
utilities.py 2,81 ko
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
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
b25f77a4 30/09/2020 19:11 Carles Marti

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.
19727725 30/09/2020 19:09 Carles Marti

Renamed chemcat angles routines to internal. Removed warnings when some of internal angles were not available as they were producing excessive verbosity on log file.
8c519241 30/09/2020 16:30 Carles Marti

Corrected bug on check of initial values.
9dca524b 30/09/2020 15:32 Carles Marti

Improved efficiency in chemcat orientational sampling.

Voir les révisions

Formats disponibles : Atom