Commits · master · nomad-lab / parser-mopac

Sep 11, 2020
- Further update of README.md; mv metadata.yml -> metadata.yaml · a3b4c120
  temok-mx authored 4 years ago
  
  a3b4c120
Sep 10, 2020
- Updated README.md; added metadata.yml; the lead branch is now master, inactive branches became tags · 442001d3
  temok-mx authored 4 years ago
  
  442001d3
Jul 01, 2020
- Fixed dependencies in setup.py that broke the install process. · 2486ca87
  Markus Scheidgen authored 4 years ago
  
  2486ca87
May 04, 2020
- Added more parsers to NOMAD · aac03d99
  Markus Scheidgen authored 4 years ago
  
  aac03d99
Jul 20, 2018

Merge branch 'auto-license-info' into 'master' · 9392341f

Automatized changes to license and copyright information

See merge request nomad-lab/parser-mopac!1

9392341f

Jul 13, 2018
- Added copyright statements and license. · dcaea41d
  Markus Scheidgen authored 6 years ago
  
  dcaea41d
Oct 25, 2017
- license header for scala files · 8d23a46c
  Mohamed, Fawzi Roberto (fawzi) authored 7 years ago
  
  preMetaRename
  
  8d23a46c
Nov 03, 2016
- total_charge meta-info · d40768b2
  Mikkel Strange authored 8 years ago
  
  1.0.0
  
  d40768b2
- add spin_S2 and number_of_electrons · 2afe4566
  Mikkel Strange authored 8 years ago
  
  2afe4566
Nov 02, 2016
- add x_mopac_keyword_line · 83ebed2a
  Mikkel Strange authored 8 years ago
  
  83ebed2a
Nov 01, 2016
- O2 triplet state example · 97018dc2
  Mikkel Strange authored 8 years ago
  
  97018dc2
- trying to make it look like the one in gpaw · 8f470902
  Mikkel Strange authored 8 years ago
  
  8f470902
- removed file not needed · 85d2d876
  Mikkel Strange authored 8 years ago
  
  85d2d876
- change scala to use new parser · b2e76a74
  Mikkel Strange authored 8 years ago
  
  b2e76a74
- new parser for mopac · 47f6ade6
  Mikkel Strange authored 8 years ago
  
  47f6ade6
- polishing... · dd0c0dac
  Mikkel Strange authored 8 years ago
  
  dd0c0dac
- add helper methods · f26721bd
  Mikkel Strange authored 8 years ago
  
  f26721bd
- read spin target multiplicty · f69b4d30
  Mikkel Strange authored 8 years ago
  
  f69b4d30
- clean up and calc occupations · 02f585c6
  Mikkel Strange authored 8 years ago
  
  02f585c6
Oct 27, 2016
- read mopac parameter line and stuff · 31b62a09
  Mikkel Strange authored 8 years ago
  
  31b62a09
Oct 26, 2016
- mopac reader · f45cb2b0
  Mikkel Strange authored 8 years ago
  
  f45cb2b0
Sep 29, 2016
- fixing scala wrapper and tests · 4450cc9d
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  0.1.0
  
  4450cc9d
Sep 14, 2016
- fix scala wrapper · 904d00d1
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  904d00d1
- fixing scala wrapper · 87b68c66
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  87b68c66
Aug 29, 2016
- first mopac example test · c7cf346b
  Mikkel Strange authored 8 years ago
  
  c7cf346b
Jun 29, 2016
- hmm, will take some work · 17bdc149
  Mikkel Strange authored 8 years ago
  
  17bdc149
Jun 28, 2016
- first mopac commit · a5cf5a13
  Mikkel Strange authored 8 years ago
  
  a5cf5a13
Jun 23, 2016
- Change variable name from python2Exe to pythonExe · 181ee59c
  ankit kariryaa authored 8 years ago
  
  181ee59c
- Add test env for python2 (python3 is te default now) · b404b938
  ankit kariryaa authored 8 years ago
  
  b404b938
May 24, 2016
- make mainFileRe unique · 8899c077
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  8899c077
May 02, 2016
- Update tests; Fix name · c02248c9
  ankit kariryaa authored 8 years ago
  
  c02248c9
Apr 29, 2016
- Add scala sources · b9bbc2ff
  ankit kariryaa authored 8 years ago
  
  b9bbc2ff
Feb 02, 2016
- Add README file · 4747ec7c
  Mohamed, Fawzi Roberto (fawzi) authored 9 years ago
  
  0.0.0
  
  4747ec7c