Commits · baef37b7c34e75d91c3d1b2bc33efeabca73e29e · nomad-lab / parser-cp2k · GitLab

This project is archived. Its data is read-only.

Jun 20, 2016
- Fixed an issue with simulation cell parsing, added cell files to unittests. · 73e24472
  Lauri Himanen authored Jun 20, 2016
  
  73e24472
- python3: futurize step1 · acc8eead
  Mohamed, Fawzi Roberto (fawzi) authored Jun 20, 2016
  
  acc8eead
Jun 16, 2016
- Removed issue with multiple parents. · e00bb0ce
  Lauri Himanen authored Jun 16, 2016
  
  e00bb0ce
Jun 13, 2016
- Added the parsing of MD velocities, added unit conversion to external... · dfecd23b
  Lauri Himanen authored Jun 13, 2016
  dfecd23b
Jun 06, 2016
- Now the trajectory reading takes into account the CP2K print settings. · 106eb43e
  Himanen, Lauri (himanel1) authored Jun 6, 2016
  
  106eb43e
Jun 01, 2016
- Added a few things, removed unnecessary utils. · 0a4e21aa
  Himanen, Lauri (himanel1) authored Jun 1, 2016
  
  0a4e21aa
- Created new cp2k specific metainfo for the quickstep calculation which required some modifications. · c8fbaf28
  Himanen, Lauri (himanel1) authored Jun 1, 2016
  
  c8fbaf28
May 31, 2016
- Better reading of trajectory files, more detailed geo_opt parsing. · f4e2a529
  Himanen, Lauri (himanel1) authored May 31, 2016
  
  f4e2a529
May 30, 2016
- Support for multiple trajectory formats. · c3e50b91
  Himanen, Lauri (himanel1) authored May 30, 2016
  
  c3e50b91
- More general information parsed from geometry optimization. · cbed8fdb
  Himanen, Lauri (himanel1) authored May 30, 2016
  
  cbed8fdb
May 26, 2016
- The optimised geometry is now read from an external file with ASE. · 52e6a24d
  Himanen, Lauri (himanel1) authored May 26, 2016
  
  52e6a24d
- Started building parser for geometry optimization. · 32eec914
  Himanen, Lauri (himanel1) authored May 26, 2016
  
  32eec914
May 17, 2016
- more renames from web_public · db713caa
  Mohamed, Fawzi Roberto (fawzi) authored May 17, 2016
  
  db713caa
- applying obvious metadata renames · cff38ad1
  Mohamed, Fawzi Roberto (fawzi) authored May 17, 2016
  cff38ad1
May 09, 2016
- Started adding support for geoopt. · fe5b18d0
  Himanen, Lauri (himanel1) authored May 9, 2016
  
  fe5b18d0