Statistiques
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dockonsurf / modules @ 5f3f4b69

Nom Taille
__init__.py 0 octet
calculation.py 5,04 ko
clustering.py 8,6 ko
config_arg.py 427 octet
config_log.py 532 octet
dos_input.py 25,57 ko
formats.py 6,22 ko
isolated.py 6,24 ko
refinement.py 38 octet
screening.py 12,16 ko
utilities.py 2,81 ko
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
5f3f4b69 24/06/2020 08:13 Carles Marti

Implemented the function to check for collisions between the adsorbate and the surface
3ab0865c 24/06/2020 08:10 Carles Marti

Implemented the adsorption of conformers using euler angles to sample de orientational space.
36d92f4f 23/06/2020 11:39 Carles Marti

Using a copy of the molecule to adsorb this way preventing successive translations when correcting adsorptions.
a7c7b43e 23/06/2020 11:35 Carles Marti

Included the ads_algo option in the input file. Fixed the default value of surface normal vector.
8fdff302 23/06/2020 11:32 Carles Marti

get_atom_coords function called without ctrs_list argument returns the coordinates of all atoms. It also allows ctrs_list to be an integer, thus returning the coordinate of index
821dca42 23/06/2020 11:08 Carles Marti

Check for options 'code', 'subm_script' is consistent with dry runs and running locally.
dadc6016 17/06/2020 11:36 Carles Marti

Minor changes in variable names, order in functions, documentation and TODOS
b4aef3d7 17/06/2020 11:25 Carles Marti

Implemented function to compute the angle between two vectors.
d4bedc18 17/06/2020 11:18 Carles Marti

Function get_surf_norm_vect returns a numpy.ndarray instead of a list. Function get_pts_per_angle checks that the number of points per angle to be positive. Added TODO on get_moments_of_inertia
0dfa15ff 16/06/2020 12:50 Carles Marti

Changed input option from collision_bottom_z to collision_bottom

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