Statistiques
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dockonsurf / modules @ 082685ad

Nom Taille
ASANN.py 41,34 ko
__init__.py 0 octet
calculation.py 14,97 ko
clustering.py 8,6 ko
config_arg.py 449 octet
config_log.py 1,08 ko
dos_input.py 41,33 ko
formats.py 11,32 ko
isolated.py 7,69 ko
refinement.py 3,7 ko
screening.py 50,51 ko
utilities.py 3 ko
xyz2mol.py 21,02 ko

Dernières révisions

# Date Auteur Commentaire
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.
58ede1f9 01/12/2020 18:42 Carles Martí

Changed TODOs.
f349bb54 30/11/2020 18:09 Carles Marti

Implemented the automatic generation of POTCAR files.
ffa1b366 27/11/2020 20:15 Carles Martí

Check for finished calculations is done without assuming output files are named *.out.
556b41aa 27/11/2020 17:45 Carles Martí

Submit jobs in human order.
ae097639 27/11/2020 17:29 Carles Martí

get_atom_coords now works on single sites and not on lists of sites-
dbef6e98 27/11/2020 17:19 Carles Martí

Read directories in human order.
bf33f563 27/11/2020 16:45 Carles Martí

Change how warnings are caught in log file to allow reformatting its message to be prettier.
07bba5bb 27/11/2020 13:52 Carles Martí

Log exceptions.

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