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dockonsurf @ 8d2efb97

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  examples
  modules
  tests
.gitignore 40 octet
LICENSE 1,11 ko
README.md 1,15 ko
__init__.py 0 octet
dockonsurf.py 1,14 ko
requirements.txt 180 octet
setup.py 783 octet

Dernières révisions

# Date Auteur Commentaire
8d2efb97 04/12/2020 20:48 Carles Martí

Add conformer info to the slab-molecule structure to allow traceability.
77f8c47b 04/12/2020 20:47 Carles Martí

Print a warning message if it's not possible to detect normal vector.
1d8c374e 04/12/2020 20:36 Carles Martí

Simplified the reading of coordinates and energies and the selection of conformers.
1f778710 04/12/2020 14:07 Carles Martí

Moved import statements from module to run_isolated function.
f07523a6 04/12/2020 14:06 Carles Martí

Implemented function to check if a file is binary.
f2f23abc 04/12/2020 14:06 Carles Martí

Changed docstring and variable names in check_finished_calcs to improvea readability.
082685ad 04/12/2020 11:13 Carles Martí

Print the most stable conformer at the isolated stage.
7d37379d 03/12/2020 18:06 Carles Martí

Corrected bug when running with CP2K. No potcar_dir needs to be defined.
2164e2f3 01/12/2020 19:12 Carles Martí

Updated README.md and requirements.txt.
58ede1f9 01/12/2020 18:42 Carles Martí

Changed TODOs.

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