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| Révision :

chimie4psmn

Nom Taille Révision Âge Auteur Commentaire
  analysis 11 plus d'un an Rodrigo Ferreira De Morais Correting the number of parameters to print the...
  conversion 14 plus d'un an Benjamin Schweitzer Conversion scripts (i.e : .xyz file to POSCAR f...
  database 50 13 jours Tao Jiang added content in xc table and support of readin...
  md 30 6 mois Tao Jiang Initial structure for testing bm.py
  meetings 13 plus d'un an Benjamin Schweitzer Resume of the first meeting, April 25th 2016
  msc 49 15 jours Tao Jiang I suspect that turning on TM with remote volumn...
  submit 27 7 mois Tao Jiang job release script
test.txt 45 octet 8 plus d'un an Lois Taulelle Moar tests.

Dernières révisions

# Date Auteur Commentaire
50 06/10/2017 16:51 Tao Jiang

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

49 04/10/2017 15:03 Tao Jiang

I suspect that turning on TM with remote volumn on fugue may result in conflict with dhcp process, and cause a daily crash when first wake up mac at ens, therefore I added function that will turn off TM after a successful backup

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.

41 21/09/2017 16:37 Tao Jiang

minor changes

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