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dockonsurf / modules @ bf33f563

Nom Taille
ASANN.py 41,34 ko
__init__.py 0 octet
calculation.py 13,47 ko
clustering.py 8,6 ko
config_arg.py 449 octet
config_log.py 1,08 ko
dos_input.py 39,38 ko
formats.py 11,32 ko
isolated.py 7,12 ko
refinement.py 3,7 ko
screening.py 50,69 ko
utilities.py 2,82 ko
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
bf33f563 27/11/2020 16:45 Carles Martí

Change how warnings are caught in log file to allow reformatting its message to be prettier.
07bba5bb 27/11/2020 13:52 Carles Martí

Log exceptions.
a5d76bfb 26/11/2020 18:03 Carles Martí

Coorected bug when reading cell from molec_file/surf_file.
25e7e44b 26/11/2020 16:45 Carles Martí

Centering molecule in the simulation cell to avoid problems at the screening stage.
30e34792 26/11/2020 11:24 Carles Martí

Corrected bug: exception not raised when atom type of h_acceptor is not a known atom type.
0d2f159a 24/11/2020 19:32 Carles Martí

Check that ase can read OUTCAR, else consider the calculation as unfinished.
7f5fcd41 24/11/2020 19:20 Carles Martí

Added special_atoms on the reading of 'use_molec_file'.
1f1d0644 24/11/2020 18:07 Carles Martí

Removed TODO.
c492296f 24/11/2020 18:03 Carles Martí

Corrected import statement.
d566f8e6 22/11/2020 20:12 Carles Martí

Corrected error when creating creating files in configuration directories.

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