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chimie4psmn / database @ 48

Nom Taille Révision Âge Auteur Commentaire
import_data.py 8,19 ko 38 environ 8 ans Tao Jiang a script for using fugue as back up solution fo...
import_gaussian_calc 5,62 ko 48 presque 9 ans Tao Jiang changind default number of cpus to be used
import_vasp_calc 10,27 ko 48 presque 9 ans Tao Jiang changind default number of cpus to be used

Dernières révisions

# Date Auteur Commentaire
48 02/10/2017 12:56 Tao Jiang

changind default number of cpus to be used
47 02/10/2017 11:23 Tao Jiang

minor update of arguments
46 29/09/2017 16:19 Tao Jiang

gaussian calculation importer
45 29/09/2017 16:05 Tao Jiang

now one can define the user key (for importing calculation for someone else), and the calculator is corrected. This change only works with tjiang's own hacked version of ase
44 27/09/2017 15:57 Tao Jiang

just a test
43 27/09/2017 15:57 Tao Jiang

just a test
42 27/09/2017 15:56 Tao Jiang

script for importing gaussian calculations, unfinished.
40 21/09/2017 15:32 Tao Jiang

now that multithread is by files, instead of path
38 20/09/2017 15:35 Tao Jiang

a script for using fugue as back up solution for Mac os machines.
37 14/09/2017 15:37 Tao Jiang

multithread support

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