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chimie4psmn / database

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 8 ans Tao Jiang changind default number of cpus to be used
import_vasp_calc 11,68 ko 57 presque 7 ans Tao Jiang fixing of bugs

Dernières révisions

# Date Auteur Commentaire
57 15/10/2018 13:33 Tao Jiang

fixing of bugs
50 06/10/2017 16:51 Tao Jiang

added content in xc table and support of reading POSCAR.gz and POSCAR.bz2
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

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