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dockonsurf @ 96d422c7

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  examples
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.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
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.
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.

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