Statistiques
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dockonsurf / modules @ cea7af64

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 32,45 ko
formats.py 9,71 ko
isolated.py 6,87 ko
refinement.py 2,98 ko
screening.py 42,07 ko
utilities.py 2,81 ko
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
cea7af64 10/09/2020 10:57 Carles Marti

get_surf_norm_vect returns a normalized vector.
5f9f1400 10/09/2020 10:56 Carles Marti

check_expect_val accepts a custom message.
21209d96 09/09/2020 18:10 Carles Marti

Allow max_structures to take False value and assign infinity
c25aa299 09/09/2020 17:56 Carles Marti

Implemented the possibility to chose the surface H acceptors
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

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