Commits · master · nomad-lab / parser-dftb-plus

Sep 11, 2020
- Further update of README.md; mv metadata.yml -> metadata.yaml · 43e2d2c0
  temok-mx authored 4 years ago
  
  43e2d2c0
Sep 10, 2020
- Updated README.md; added metadata.yml; the lead branch is now master, inactive branches became tags · b22eb210
  temok-mx authored 4 years ago
  
  b22eb210
Jul 22, 2020
- Remove quantities that would override public/common quantities. · 1211d4b7
  Markus Scheidgen authored 4 years ago
  
  1211d4b7
Jul 01, 2020
- Fixed dependencies in setup.py that broke the install process. · 0a3e0035
  Markus Scheidgen authored 4 years ago
  
  0a3e0035
Jun 04, 2020
- Updated gitignore. · c447c6b0
  Markus Scheidgen authored 4 years ago
  
  c447c6b0
May 04, 2020
- Added more parsers to NOMAD · 907f6d45
  Markus Scheidgen authored 5 years ago
  
  907f6d45
Jan 18, 2019
- set program_name and basis_set_type · 832fcac5
  Mohamed, Fawzi Roberto (fawzi) authored 7 years ago
  
  View commits for tag preMetaRename preMetaRename
  
  832fcac5
Jul 20, 2018

Merge branch 'auto-license-info' into 'master' · d4322265

Automatized changes to license and copyright information

See merge request nomad-lab/parser-dftb-plus!1

d4322265

Jul 13, 2018
- Added copyright statements and license. · c745bb2b
  Markus Scheidgen authored 6 years ago
  
  c745bb2b
May 23, 2018
- opening section topology, as it is used · 40233693
  Mohamed, Fawzi Roberto (fawzi) authored 7 years ago
  
  40233693
May 21, 2018
- fix dftb+ parser · e6915e99
  Mohamed, Fawzi Roberto (fawzi) authored 7 years ago
  
  - fix file recognition - disable broken eigenvalues
  e6915e99
Oct 25, 2017
- license header for scala files · 99da71ab
  Mohamed, Fawzi Roberto (fawzi) authored 7 years ago
  
  99da71ab
Nov 04, 2016
- fix conversion units · fd41e095
  Adriel Domínguez authored 8 years ago
  
  View commits for tag 1.0.0 1.0.0
  
  fd41e095
Oct 26, 2016
- added on-close actions for molecule type and eigenvalues sections · 5635f871
  Adriel Domínguez authored 8 years ago
  
  5635f871
- Added context for the parser · a0ed1f98
  Adriel Domínguez authored 8 years ago
  
  a0ed1f98
Sep 28, 2016
- fixing scala wrapper after rename · f579847e
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  View commits for tag 0.1.0 0.1.0
  
  f579847e
- parser_dftb+.py -> parser_dftb_plus.py: avoid using + in name · 4ef3e3ee
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  + is an invalid character for a python module, avoid using it
  4ef3e3ee
Sep 13, 2016
- scala wrapper and tests · b9a01f39
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  b9a01f39
- adding gitignore · 438ee6b7
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  438ee6b7
- use _ for meta info name (to be consistent with others) · a8b74417
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  a8b74417
Aug 15, 2016

parse atomic positions, total energies, orbital occupancies, atomic charges,... · 4338d86c

Adriel Domínguez authored 8 years ago

parse atomic positions, total energies, orbital occupancies, atomic charges, forces and eigenvalues in file detailed.out for molecules/clusters

4338d86c

Jun 21, 2016
- creating necessary directories and files for dftb+ parser · c140bcb8
  Adriel Domínguez authored 8 years ago
  
  View commits for tag 0.0.0 0.0.0
  
  c140bcb8
May 26, 2016
- Update README.md · f1b5c217
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  f1b5c217
- DFTB+ not DFTB... · 578e943f
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  578e943f
- Add new file · cae527d0
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  cae527d0

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