Statistiques
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dockonsurf / modules @ e07c09eb

Nom Taille
__init__.py 0 octet
calculation.py 5,16 ko
clustering.py 8,32 ko
config_arg.py 426 octet
config_log.py 717 octet
dos_input.py 23,92 ko
formats.py 4,67 ko
isolated.py 6,36 ko
refinement.py 38 octet
screening.py 960 octet
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
e07c09eb 07/06/2020 20:43 Carles Marti

Carry out the screening of adsorbate coordinates on a surface
fff3aab1 07/06/2020 17:42 Carles Marti

Moved get_rmsd from isolated.py to clustering.py and changed its functionality, now it expects a list of mol objects instead of a single mol object with multiple conformers in it.
b6f47f2d 07/06/2020 17:01 Carles Marti

Added read_coords function to read coordinates resulting from finished calculations.
0db30d07 07/06/2020 16:40 Carles Marti

Added 'local' and 'none' as possible batch queuing systems, to run calculations on the local computer and to not carry out the calculation at all (for debugging purposes).
439ce5f7 06/06/2020 18:31 Carles Marti

Allow to convert, to rdkit.Mol object, xyz files containing multiple geometries, taking into consideration only the last one.
12001182 05/06/2020 12:08 Carles Marti

Reorganized job submission, every batch_q_sys submitting function is directly called from run_calc. Updated requirements.txt
9324a38a 04/06/2020 18:30 Carles Marti

Add hydrogen atoms before the conformer generation.
2dfa562f 04/06/2020 17:02 Carles Marti

check_bak function checks if the target file_name is a directory or a file instead of checking if the name is present on the cwd. prep_cp2k works with the filename instead of the whole absolute filepath. Changed the warning message accordingly
826f0462 04/06/2020 16:59 Carles Marti

Added hidden files to .gitignore and Changed Information displayed on the log for the MMFF Opt.
a5f73b4c 04/06/2020 10:21 Carles Marti

Unified all run_types inside the same function

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