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dockonsurf @ c492296f

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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
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.
234eefed 22/11/2020 17:41 Carles Martí

Implemented check on finished vasp calculation.
748a6036 21/11/2020 20:21 Carles Martí

molec_file supports POSCAR/CONTCAR files.
14e0b660 20/11/2020 19:50 Carles Martí

Added else clause for the scheduler/batch_quequing_system. Changed fallback values. Adjust docstrings, reformat code and other stylistic changes.
9d3b680c 20/11/2020 19:41 Carles Martí

Implemented the possibility to run calculations with VASP.
c360028f 20/11/2020 17:02 Carles Martí

Updated dockonsurf.inp sample file.

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