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chimie4psmn / database

Name Size Revision Age Author Comment
import_data.py 8.2 kB 38 about 3 years Tao Jiang a script for using fugue as back up solution fo...
import_gaussian_calc 5.6 kB 48 about 3 years Tao Jiang changind default number of cpus to be used
import_vasp_calc 11.7 kB 57 about 2 years Tao Jiang fixing of bugs

Latest revisions

# Date Author Comment
57 10/15/2018 01:33 pm Tao Jiang

fixing of bugs

50 10/06/2017 04:51 pm Tao Jiang

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

48 10/02/2017 12:56 pm Tao Jiang

changind default number of cpus to be used

47 10/02/2017 11:23 am Tao Jiang

minor update of arguments

46 09/29/2017 04:19 pm Tao Jiang

gaussian calculation importer

45 09/29/2017 04:05 pm 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 09/27/2017 03:57 pm Tao Jiang

just a test

43 09/27/2017 03:57 pm Tao Jiang

just a test

42 09/27/2017 03:56 pm Tao Jiang

script for importing gaussian calculations, unfinished.

40 09/21/2017 03:32 pm Tao Jiang

now that multithread is by files, instead of path

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