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dockonsurf / modules @ 1e36f905

Nom Taille
__init__.py 0 octet
calculation.py 6,57 ko
clustering.py 8,61 ko
config_arg.py 427 octet
config_log.py 532 octet
dos_input.py 27,22 ko
formats.py 8,12 ko
isolated.py 6,38 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
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.
b461f289 27/07/2020 11:07 Carles Marti

Started implementing lsf jobs
57e3a8c7 24/07/2020 12:22 Carles Marti

Simplified and made more pythonic the random selection of configurations when the number of generated ones is larger than the 'max_structures' value.
62a87644 01/07/2020 15:22 Carles Marti

Corrected log messages.
ceaf7bea 30/06/2020 17:47 Carles Marti

Reduced the molecule name length in the job_name.
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.
91ae8d86 30/06/2020 15:15 Carles Marti

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

Implemented refinement.py

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