Statistiques
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dockonsurf / modules @ a581d3c1

Nom Taille
__init__.py 0 octet
calculation.py 5,02 ko
clustering.py 8,61 ko
config_arg.py 427 octet
config_log.py 532 octet
dos_input.py 26,8 ko
formats.py 7,95 ko
isolated.py 6,25 ko
refinement.py 38 octet
screening.py 21,91 ko
utilities.py 2,81 ko
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
a581d3c1 30/06/2020 11:17 Carles Marti

Moved adorption height to be a function argument.
b4b2f307 30/06/2020 11:08 Carles Marti

Implemented the possibility to dissociatie H atoms
3ccf0131 26/06/2020 13:47 Carles Marti

Corrected bug, evaluation of surface alone neighbors and molecule alone neighbors is done when no collision height is specified.
cc92f6ee 26/06/2020 13:45 Carles Marti

Implemented add_special_atoms which Allows to use custom elements with symbols not in the periodic table.
695dcff8 26/06/2020 09:19 Carles Marti

Added punctuation marks at the end of every log messages.
9c16a7e2 26/06/2020 09:08 Carles Marti

Changed variable name cart_coords to cart_axes. Simplified the check if surface normal vector is a a pure cartesian axis.
a4b57124 26/06/2020 09:05 Carles Marti

Corrected bug: When the same coordinate of the surface normal vector and the position of the atom had different signs was leading to no collision while it should.
bfe93f0d 25/06/2020 14:10 Carles Marti

Implemented function to select conformers according to the value of passed magnitudes. Acceptable magnitudes are 'moi' and 'energy'. Added log register for the number of generated structures.
5fb01677 25/06/2020 14:08 Carles Marti

Allow 'surf_norm_vect' to accept the shortcut values '-x' '-y' '-z' equivalent to [-1, 0, 0] [0, -1, 0] [0, 0, -1] respectively. Changed When min_coll_height is not False collision is checked only by checking the height of the atoms.
1b54d787 25/06/2020 13:50 Carles Marti

Enabled the creation of calculation subdirectories and files when carrying out a dry run (batch_q_sys = None)

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