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dockonsurf @ 25e7e44b

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  examples
  modules
  tests
.gitignore 40 octet
README.md 0 octet
__init__.py 0 octet
dockonsurf.py 768 octet
requirements.txt 145 octet
setup.py 783 octet

Dernières révisions

# Date Auteur Commentaire
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.
a44ad3c2 22/11/2020 19:58 Carles Martí

Raise an error if no configurations are generated at the Screening stage. Corrected fallback value of collision_threshold option in input file.
017c5dbc 22/11/2020 18:19 Carles Martí

Corrected error when input file names contained the mandatory file name but it was not exactly the name (eg. 'INCAR-iso').
cdc1edbe 22/11/2020 17:56 Carles Martí

Implemented read coordinates and energies for vasp calculation.

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