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dockonsurf / modules @ 1e9e784d

Nom Taille
__init__.py 0 octet
calculation.py 8,9 ko
clustering.py 8,59 ko
config_arg.py 449 octet
config_log.py 582 octet
dos_input.py 27,37 ko
formats.py 9,65 ko
isolated.py 6,87 ko
refinement.py 3,2 ko
screening.py 23,51 ko
utilities.py 2,81 ko
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
1e9e784d 06/08/2020 15:56 Carles Marti

Added arguments due to the changes in collect_energies in formats.py
3a46e515 06/08/2020 15:36 Carles Marti

Removed unnecesary statements
fd2384fc 06/08/2020 15:36 Carles Marti

Change on function names and documentation.
c0ea21fe 06/08/2020 15:30 Carles Marti

removed unnecessary statements
f85667b9 06/08/2020 15:29 Carles Marti

Changed order of the functions
1a66fb88 06/08/2020 14:18 Carles Marti

Check restart file to be also present for the calculation to be finished.
e7d9c7e8 06/08/2020 14:17 Carles Marti

Corrected bug: read_coords_cp2k expected a file as argument, and directory was parsed, now parsing file.
d5c9605d 06/08/2020 13:52 Carles Marti

Corrected bug: missing and wrong arguments for read_coords_cp2k and read_energy_cp2k respectively.
cf8fe0e3 06/08/2020 13:34 Carles Marti

Implemented check_finished_calcs which checks whether calculations are finished normally or not.
ed01b5b7 06/08/2020 13:14 Carles Marti

Made the read_coords, read_energies function more general, robust and readable and transfered the actual work to be done by code-specific functions (read_coords_cp2k and read_energy_cp2k).

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