Commits · master · nomad-lab / parser-asap

Sep 11, 2020
- Further update of README.md; mv metadata.yml -> metadata.yaml · 8c5326de
  temok-mx authored 4 years ago
  
  8c5326de
Sep 10, 2020
- Updated README.md; added metadata.yml; the lead branch is now master, inactive branches became tags · 74c12f79
  temok-mx authored 4 years ago
  
  74c12f79
Jul 01, 2020
- Fixed dependencies in setup.py that broke the install process. · 21f8b2d1
  Markus Scheidgen authored 4 years ago
  
  21f8b2d1
May 04, 2020
- Added more parsers to NOMAD · dd555aad
  Markus Scheidgen authored 4 years ago
  
  dd555aad
Jul 20, 2018
- Merge branch 'auto-license-info' into 'master' · f240bd2d
  Markus Scheidgen authored 6 years ago
  
  Automatized changes to license and copyright information See merge request nomad-lab/parser-asap!1
  preMetaRename
  
  f240bd2d
Jul 13, 2018
- Added copyright statements and license. · fff55f87
  Markus Scheidgen authored 6 years ago
  
  fff55f87
Oct 25, 2017
- license header for scala files · 8ce51d11
  Mohamed, Fawzi Roberto (fawzi) authored 7 years ago
  
  8ce51d11
Oct 15, 2017
- correctly handle null version · ead1b5d6
  Mohamed, Fawzi Roberto (fawzi) authored 7 years ago
  
  ead1b5d6
Oct 28, 2016
- fixed that None bug · fbc712f1
  Mikkel Strange authored 8 years ago
  
  1.0.0
  
  fbc712f1
Oct 25, 2016
- add more flexibly structure using try, except · 41dd2129
  Mikkel Strange authored 8 years ago
  
  41dd2129
- small fix · 9fb4b631
  Mikkel Strange authored 8 years ago
  
  9fb4b631
- velocities is somtimes None · 4c69a989
  Mikkel Strange authored 8 years ago
  
  4c69a989
- use good stuff in ase 3.12 · b67cc829
  Mikkel Strange authored 8 years ago
  
  b67cc829
- forgot to add test of geo optimization · e11e6f6b
  Mikkel Strange authored 8 years ago
  
  e11e6f6b
- example of geometry optimazation · 825ecbc0
  Mikkel Strange authored 8 years ago
  
  825ecbc0
- using ase 3.12 trajectories · 9884d420
  Mikkel Strange authored 8 years ago
  
  9884d420
Oct 13, 2016
- mistake · e17356d8
  Mikkel Strange authored 8 years ago
  
  e17356d8
- added distinction between geo opt and mol-dyn, better ensemple_type logic · 3cda70e2
  Mikkel Strange authored 8 years ago
  
  3cda70e2
Sep 29, 2016
- missing unit conversion fixed · 0fc7da82
  Mikkel Strange authored 8 years ago
  
  0fc7da82
- fix inverse units of forces · a1a8105b
  Mikkel Strange authored 8 years ago
  
  a1a8105b
- fix for ase 3.11 · 9191538d
  Mikkel Strange authored 8 years ago
  
  9191538d
Sep 28, 2016
- activating gitlab tests · 8ca331d6
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  0.1.0
  
  8ca331d6
- scala wrapper for asap (actually ase trajectories) · f5f78b1e
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  f5f78b1e
- parser.py -> parser_asap.py to avoid too many files with the same name in project · 04e8be38
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  04e8be38
Sep 13, 2016
- ignore stuff · e1724912
  Mikkel Strange authored 8 years ago
  
  e1724912
- velocities and raw forces · 3837974b
  Mikkel Strange authored 8 years ago
  
  3837974b
Sep 12, 2016
- added single_configuration_to_calculation_method_ref and ... · 5f407d1b
  Mikkel Strange authored 8 years ago
  
  5f407d1b
- smaller example file · 7bcc89c5
  Mikkel Strange authored 8 years ago
  
  7bcc89c5
- version is not available in asap output · 13e8554a
  Mikkel Strange authored 8 years ago
  
  13e8554a
- short description · 81ebe435
  Mikkel Strange authored 8 years ago
  
  81ebe435
- constraints in asap/ase · 82c3ae96
  Mikkel Strange authored 8 years ago
  
  82c3ae96
- updat to use aff from ase · 8d14c307
  Mikkel Strange authored 8 years ago
  
  8d14c307
- test examples for asap · c8881c4a
  Mikkel Strange authored 8 years ago
  
  c8881c4a
- asap parser · 43404684
  Mikkel Strange authored 8 years ago
  
  43404684
Sep 09, 2016
- Update README.md · 7a21c4c8
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  0.0.0
  
  7a21c4c8
- Add new file · 81e3ec92
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  81e3ec92