Statistiques
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dockonsurf / modules @ b75bf97d

Nom Taille
ASANN.py 41,34 ko
__init__.py 0 octet
calculation.py 9,03 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 48,1 ko
utilities.py 2,81 ko
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
b75bf97d 30/09/2020 15:25 Carles Marti

Added the possibility to carry out screening on a single conformer specified in a file. Rename variables.
f601942f 29/09/2020 13:05 Carles Marti

Changed warning message
9062afa6 29/09/2020 12:30 Carles Marti

Added random seed to EmbedMultipleConfs to enable reproducibility
118974d5 28/09/2020 17:45 Carles Marti

Implemented actual commands for LSF scheduler
8279a51d 22/09/2020 17:12 Carles Marti

Avoid to compare an array with a str leading to a warning.
d8d92cfb 22/09/2020 11:40 Carles Marti

Corrected bug: Due to molecule prealignment the molecule adsorption center coordinates were not anymore in there right position.
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.
ca309a2c 17/09/2020 16:37 Carles Marti

Removed Capitalization on job name as it led to misunderstandings
8e31f746 17/09/2020 14:30 Carles Marti

corrected bug: All warnings were treated as exceptions. Moved the warnings.filterwarnings("error") inside get_exemplars_affty function to make only the AffinityPropagation warning to be caught as an exception and further registered in the log.
39df9c43 17/09/2020 13:46 Carles Marti

corrected bug: wrong assignement of norm_vect when set to 'auto'.

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