Statistiques
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dockonsurf / modules @ 5261a07f

Nom Taille
__init__.py 0 octet
calculation.py 8,88 ko
clustering.py 8,59 ko
config_arg.py 449 octet
config_log.py 582 octet
dos_input.py 30,84 ko
formats.py 9,71 ko
isolated.py 6,87 ko
refinement.py 2,98 ko
screening.py 40,77 ko
utilities.py 2,81 ko
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
5261a07f 09/09/2020 10:27 Carles Marti

Adapted error messages, reformat code for readability, removed TODO, refactor variables, updated docstrings.
bc703cab 09/09/2020 10:22 Carles Marti

Implemented Periodic Boundary Conditions.
a98d4172 03/09/2020 16:29 Carles Marti

user definition of the maximum value of the helicopter rotation angle in chemcat angles
7dd94df7 03/09/2020 13:03 Carles Marti

Implemented Chemcat Angles
74057014 02/09/2020 11:26 Carles Marti

Added TODOS
b516a1d6 02/09/2020 11:24 Carles Marti

Added the possibility to return the angle with the symbol if the normal vector to the other two is parsed as optional argument
c0b7ccd3 06/08/2020 17:05 Carles Marti

Adapted arguments due to changes in collect_coords in formats.py
1a1164e0 06/08/2020 17:04 Carles Marti

Changed logger calls.
e1c5f171 06/08/2020 16:40 Carles Marti

Corrected bug: Coordinates were not stored in the list in formats.py. Refactored screening.py file.
76f4ac19 06/08/2020 15:58 Carles Marti

Changes in the logger warnings and info.

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