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dockonsurf / modules @ 0dfa15ff

Nom Taille
__init__.py 0 octet
calculation.py 4,76 ko
clustering.py 8,6 ko
config_arg.py 427 octet
config_log.py 532 octet
dos_input.py 25,05 ko
formats.py 6,22 ko
isolated.py 6,22 ko
refinement.py 38 octet
screening.py 7,65 ko
utilities.py 2,81 ko
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
0dfa15ff 16/06/2020 12:50 Carles Marti

Changed input option from collision_bottom_z to collision_bottom
1d22a086 16/06/2020 08:26 Carles Marti

Implement add_adsorbate function which extends the functionality of ase.build.add_adsorbate by enabling to change the z coordinate and the axis perpendicular to the surface.
ab2d90e2 15/06/2020 08:46 Carles Marti

Added surf_file and molec_neigh_ctrs options to the input reading. Added hematite surface file to tests.
a5cc42ff 15/06/2020 08:44 Carles Marti

Reformatting files, added documentation and getting rid of useless pieces of code.
12a12bdd 11/06/2020 19:14 Carles Marti

Implemented get_atom_coords and vect_avg
f3d1e601 11/06/2020 19:13 Carles Marti

Designed structure of screening.py
c845c6f2 11/06/2020 19:05 Carles Marti

Included surf_file, molec_neigh_ctrs and surf_norm_vect as input parameters
4533134f 11/06/2020 18:20 Carles Marti

str2list accepts float numbers if it is called with the func=float argument.
42fed021 11/06/2020 18:04 Carles Marti

Updated documentation
d0939bb2 09/06/2020 18:22 Carles Marti

When clustering does not converge return every point as exemplar.

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