Statistiques
| Branche: | Tag: | Révision :

dockonsurf / modules / refinement.py @ 78fcb188

Historique | Voir | Annoter | Télécharger (3,7 ko)

# Date Auteur Commentaire
61c578d1 08/10/2020 13:59 Carles Marti

Corrected bug when extracting the most stable conformer.

61f71e3c 08/10/2020 12:20 Carles Marti

Corrected bug when extracting the most stable conformer.

18970efd 18/09/2020 13:49 Carles Marti

Corrected a typo and added info about the most stable structure on the log mesages if refinement.py.

0558b8f3 17/09/2020 09:05 Carles Marti

Raise FileNotFoundError when no calculations finished normally.

d8110aeb 14/09/2020 11:06 Carles Marti

Added log message to print the number of structures selected at the refinement step.

c0b7ccd3 06/08/2020 17:05 Carles Marti

Adapted arguments due to changes in collect_coords in formats.py

1a1164e0 06/08/2020 17:04 Carles Marti

Changed logger calls.

1e9e784d 06/08/2020 15:56 Carles Marti

Added arguments due to the changes in collect_energies in formats.py

fd2384fc 06/08/2020 15:36 Carles Marti

Change on function names and documentation.

cf8fe0e3 06/08/2020 13:34 Carles Marti

Implemented check_finished_calcs which checks whether calculations are finished normally or not.

90819cc3 30/06/2020 17:35 Carles Marti

Included extra arguments for the proper working of special atoms.

14f39d2a 30/06/2020 15:57 Carles Marti

Added logging entries at the beginning and end of each section.

86cf3a38 30/06/2020 15:15 Carles Marti

Implemented refinement.py

4614bb6a 25/04/2020 11:26 Carles Marti

Created a module for each stage of DockOnSurf and started developing the isolated one