Statistiques
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dockonsurf / modules @ 2dfa562f

Nom Taille
__init__.py 0 octet
calculation.py 4,94 ko
clustering.py 6,81 ko
config_arg.py 426 octet
config_log.py 717 octet
dos_input.py 23,9 ko
formats.py 3,44 ko
isolated.py 7,69 ko
refinement.py 38 octet
screening.py 37 octet
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
2dfa562f 04/06/2020 17:02 Carles Marti

check_bak function checks if the target file_name is a directory or a file instead of checking if the name is present on the cwd. prep_cp2k works with the filename instead of the whole absolute filepath. Changed the warning message accordingly
826f0462 04/06/2020 16:59 Carles Marti

Added hidden files to .gitignore and Changed Information displayed on the log for the MMFF Opt.
a5f73b4c 04/06/2020 10:21 Carles Marti

Unified all run_types inside the same function
bd573212 04/06/2020 10:11 Carles Marti

Added fallback value for project_name in dos_input.py. Included log messages for submitted jobs on calculation.py, added TODO tasks and changed documentation on all three files.
93dcefe7 23/05/2020 20:42 Carles Marti

Fix: the number of the submitted jobs now matches the number of conforemer id.
426c4e60 23/05/2020 20:08 Carles Marti

Wait for all jobs to finish.
670284be 23/05/2020 20:04 Carles Marti

Changed get_queued_jobs_sge to get_jobs_status_sge which now returns a list of job status instead of a list that were in qw status.
277d1b39 23/05/2020 19:18 Carles Marti

Added init_dir variable
4933cb8a 23/05/2020 19:14 Carles Marti

Changed the number of conformers for which to warn the user to be greater than 1 and not 0
b05058e1 23/05/2020 18:54 Carles Marti

Check if 'COORD_FILE_NAME' is defined in CP2K input file, and if not set to a default value. Fixed forgotten change of directory back to the initial directory.

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