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| Révision :

chimie4psmn / database @ 48

# 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
36 01/09/2017 16:37 Tao Jiang

start adding multithread support (unfinished)
35 29/08/2017 14:22 Tao Jiang

use filename to prevent importing archived calculations
34 23/08/2017 11:46 Tao Jiang

create stand alone script for importing vasp calculations and build argparser
33 22/08/2017 16:30 Tao Jiang

add gz file support
32 22/08/2017 15:55 Tao Jiang

bug fixing
31 22/08/2017 12:05 Tao Jiang

find constraint by comparing two images
24 24/02/2017 11:58 Benjamin Schweitzer

Changing exlude_dir behaviour to exclude a list of directories, minor change in functional parsing line
21 23/02/2017 15:40 Tao Jiang

tjiang adding include_dir and exculde_dir, and minor changes on locating keywords in outcar file
20 23/02/2017 13:40 Tao Jiang

tjiang: fixing a bug that caused incorrect reading of outcar file
19 16/02/2017 13:25 Tao Jiang

added two keys
18 09/02/2017 10:59 Tao Jiang

Added keyword search for LSOL for vasp
15 26/01/2017 11:41 Tao Jiang

script for scaning output of VASP calculations