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dockonsurf / modules @ 4387ce69

Nom Taille
ASANN.py 41,34 ko
__init__.py 0 octet
calculation.py 8,98 ko
clustering.py 8,74 ko
config_arg.py 449 octet
config_log.py 582 octet
dos_input.py 34 ko
formats.py 9,76 ko
isolated.py 6,91 ko
refinement.py 3,7 ko
screening.py 50,24 ko
utilities.py 2,81 ko
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
4387ce69 29/10/2020 13:19 Carles Marti

Removed TODO
bb387578 29/10/2020 13:18 Carles Marti

Added track for isolated conformer in screening.py
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.
99c87fcc 08/10/2020 11:42 Carles Marti

Changed log message of Unrecognized job.
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

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