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dockonsurf / modules @ 75d6a31b

Nom Taille
__init__.py 0 octet
calculation.py 7,1 ko
clustering.py 8,61 ko
config_arg.py 449 octet
config_log.py 582 octet
dos_input.py 28,09 ko
formats.py 8,07 ko
isolated.py 6,96 ko
refinement.py 2,29 ko
screening.py 22,84 ko
utilities.py 2,81 ko
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
75d6a31b 04/08/2020 11:41 Carles Marti

Corrected bug on type_max when no value was given
ec5bba46 04/08/2020 11:40 Carles Marti

Implementes support for irene custom batch queuing system.
70fa4e74 03/08/2020 14:27 Carles Marti

Reformatting file.
09c3325a 31/07/2020 16:43 Carles Marti

A maximum number of jobs can be set to, not only the pending ones, but now also the running ones.
4670488d 31/07/2020 15:30 Carles Marti

Changed min_confs option name to pre_opt which accept a turn_false_answer, uff and mmff.
0bca5abb 31/07/2020 11:50 Carles Marti

Updated error message.
e00ab216 31/07/2020 11:46 Carles Marti

Added # TODO for the formatation of the log file.
8fbad764 31/07/2020 11:45 Carles Marti

Added # TODO for the implementation of debug run.
1e36f905 31/07/2020 11:45 Carles Marti

Added variables for the chek of the job status in lsf. Added some comments and small code rearrangement.
2be92b2c 31/07/2020 10:08 Carles Marti

Combined sub_sge and sub_lsf in a more generic function. Combined get_jobs_status_sge and get_jobs_status_lsf in a more generic function. Removed the dependency on gridtk.

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