Statistiques
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dockonsurf / modules @ f3004731

Nom Taille
__init__.py 0 octet
calculation.py 2,46 ko
clustering.py 6,81 ko
config_arg.py 426 octet
config_log.py 717 octet
dos_input.py 22,81 ko
formats.py 3,17 ko
isolated.py 7,78 ko
refinement.py 38 octet
screening.py 37 octet
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
f3004731 18/05/2020 21:42 Carles Marti

Moved confs_to_mol_list function from isolated.py to formats.py module and generalised the calculations functions to be able to work with no matter which kind of calculation
8d08beb4 11/05/2020 23:28 Carles Marti

Changed logging of formats.py from info to debug severity level.
fee6b1f6 11/05/2020 23:27 Carles Marti

Corrected argument of prep_iso and improved code documentation
db7349af 11/05/2020 23:14 Carles Marti

Raise an error if clustering does not converge
3d6a9d3c 11/05/2020 23:14 Carles Marti

Created calculation.py module and moved prep_run from isolated.py to it
680944e4 11/05/2020 22:50 Carles Marti

Included printing the number of conformers generated and reformat documentation in isolated.py
fab7b517 11/05/2020 21:27 Carles Marti

Removed redundant UFF optimization, corrected type on conformer index in the writing of XYZ file and added debugging functionality for clustering.
15be7594 11/05/2020 21:23 Carles Marti

Changed import statements and added shebang to increase portability
a9b058a5 10/05/2020 23:48 Carles Marti

Extended documentation of run_isolated and prep_run
fd33bfdb 10/05/2020 23:29 Carles Marti

Implemented function to prepare the runs and reorganized the checks for using or not energy minima as conformers

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