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dockonsurf / modules @ master

Nom Taille
ASANN.py 41,34 ko
__init__.py 0 octet
calculation.py 15,68 ko
clustering.py 9,37 ko
config_arg.py 449 octet
config_log.py 1,64 ko
dos_input.py 43,75 ko
formats.py 10,57 ko
isolated.py 7,96 ko
refinement.py 3,84 ko
screening.py 50,01 ko
utilities.py 3,59 ko
xyz2mol.py 21,02 ko

Dernières révisions

# Date Auteur Commentaire
cf980c86 17/02/2021 18:29 Carles Martí

Detect collision now uses height above the surface and not the value of the coordinate of the axis perpendicular to the surface.
4e82c425 11/02/2021 19:45 Carles Martí

Extended the documentation
d33c8b1c 10/02/2021 16:47 Carles Martí

Updated README.md and added TODO.
1297d18b 27/01/2021 11:11 Carles Marti

Changed the use of largest value of the moments of inertia principal axis for the trace of the inertia tensor.
19567be2 10/12/2020 19:34 Carles Martí

Corrected bug. prep_cp2k was taking the original input_file instead of the new one with the updated Project_name.
96d422c7 10/12/2020 18:07 Carles Martí

Corrected bug when printing isolated and refinement most stable structures.
de04dab9 08/12/2020 18:55 Carles Martí

Print the relative energy, of the structures obtained at the refinement step, respect the most stable one.
9d16604c 08/12/2020 17:07 Carles Martí

Added TODO
d47a063f 04/12/2020 20:49 Carles Martí

Make a multidimensional numpy array instead of a list of numpy arrays.
8d2efb97 04/12/2020 20:48 Carles Martí

Add conformer info to the slab-molecule structure to allow traceability.

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