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

Snippets Groups Projects

Beginning with 2nd June, only the "Single Sign On" option for login to the GitLab web interface will be possible. If you don't have an MPCDF wide second factor so far, please get one at our SelfService (https://selfservice.mpcdf.mpg.de). The GitLab internal second factor will not work.

This is an archived project. Repository and other project resources are read-only.

Jun 20, 2016
- Simplified the inputparser a bit. · baef37b7
  Lauri Himanen authored 8 years ago
  
  baef37b7
- Fixed an issue with simulation cell parsing, added cell files to unittests. · 73e24472
  Lauri Himanen authored 8 years ago
  
  73e24472
- avoid relative imports · a2b5aed6
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  a2b5aed6
- python3: futurize step1 · acc8eead
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  acc8eead
Jun 16, 2016
- Removed issue with multiple parents. · e00bb0ce
  Lauri Himanen authored 8 years ago
  
  e00bb0ce
Jun 15, 2016
- Update README.md · 43ad0095
  Himanen, Lauri (himanel1) authored 8 years ago
  
  43ad0095
- Some small things. · 7d5783c2
  Lauri Himanen authored 8 years ago
  
  7d5783c2
Jun 14, 2016
- Added some part of the basis set information, added atomic kind information,... · fbbd0f41
  Lauri Himanen authored 8 years ago
  
  Added some part of the basis set information, added atomic kind information, added other misc stuff.
  fbbd0f41
Jun 13, 2016
- Now more method related data is parsed. · 1070a2d1
  Lauri Himanen authored 8 years ago
  
  1070a2d1
- Added the parsing of MD velocities, added unit conversion to external... · dfecd23b
  Lauri Himanen authored 8 years ago
  
  Added the parsing of MD velocities, added unit conversion to external trajectory and velocity files.
  dfecd23b
Jun 11, 2016
- Added cell parsing to MD parser, added some general parsing to commonmatcher. · d54553aa
  Himanen, Lauri (himanel1) authored 8 years ago
  
  d54553aa
Jun 08, 2016
- NPT, NVT parsing. · eaa6fd34
  Himanen, Lauri (himanel1) authored 8 years ago
  
  eaa6fd34
Jun 07, 2016
- Removed the md metainfo file. · 70e01898
  Himanen, Lauri (himanel1) authored 8 years ago
  
  70e01898
- Added the new metainfo file to the scala file. · 0fb5fca6
  Himanen, Lauri (himanel1) authored 8 years ago
  
  0fb5fca6
- Started working on MD parsing, imporoved the CSV tool. · bf92ab97
  Himanen, Lauri (himanel1) authored 8 years ago
  
  bf92ab97
Jun 06, 2016
- Started doing the MD parser. · fe625fdc
  Himanen, Lauri (himanel1) authored 8 years ago
  
  fe625fdc
- Now the trajectory reading takes into account the CP2K print settings. · 106eb43e
  Himanen, Lauri (himanel1) authored 8 years ago
  
  106eb43e
Jun 02, 2016
- Numerous bug fixes. Detected when the parser was tested against 86 different cp2k calculations. · 78901d61
  Lauri Himanen authored 8 years ago
  
  78901d61
- Bug fixes. · a91fbdd6
  Lauri Himanen authored 9 years ago
  
  a91fbdd6
- Added the xml file used to create the input metadata. · 6755ba03
  Himanen, Lauri (himanel1) authored 9 years ago
  
  6755ba03
- Made the input file parsing more straightworward. · 13a258c5
  Himanen, Lauri (himanel1) authored 9 years ago
  
  13a258c5
Jun 01, 2016
- Added support for all whitespace characters in cp2k input file. · 30ab469a
  Himanen, Lauri (himanel1) authored 9 years ago
  
  30ab469a
- Added tests for comments. · f7b1801c
  Himanen, Lauri (himanel1) authored 9 years ago
  
  f7b1801c
- Reverting to old filename... · cf877716
  Himanen, Lauri (himanel1) authored 9 years ago
  
  cf877716
- New metainfo files. · 22f95cd7
  Himanen, Lauri (himanel1) authored 9 years ago
  
  22f95cd7
- Added the cp2k input file metainfos as dependency. · 29785249
  Himanen, Lauri (himanel1) authored 9 years ago
  
  29785249
- Added a few things, removed unnecessary utils. · 0a4e21aa
  Himanen, Lauri (himanel1) authored 9 years ago
  
  0a4e21aa
- Created new cp2k specific metainfo for the quickstep calculation which required some modifications. · c8fbaf28
  Himanen, Lauri (himanel1) authored 9 years ago
  
  c8fbaf28
May 31, 2016
- Better reading of trajectory files, more detailed geo_opt parsing. · f4e2a529
  Himanen, Lauri (himanel1) authored 9 years ago
  
  f4e2a529
May 30, 2016
- Support for multiple trajectory formats. · c3e50b91
  Himanen, Lauri (himanel1) authored 9 years ago
  
  c3e50b91
- Added forgotten new file. · bb65685b
  Himanen, Lauri (himanel1) authored 9 years ago
  
  bb65685b
- More general information parsed from geometry optimization. · cbed8fdb
  Himanen, Lauri (himanel1) authored 9 years ago
  
  cbed8fdb
May 26, 2016
- The optimised geometry is now read from an external file with ASE. · 52e6a24d
  Himanen, Lauri (himanel1) authored 9 years ago
  
  52e6a24d
- Added geooptparser as a scala dependency. · 48047674
  Himanen, Lauri (himanel1) authored 9 years ago
  
  48047674
- Added scala test for geo_opt. · b19b3044
  Himanen, Lauri (himanel1) authored 9 years ago
  
  b19b3044
- Fixed the test file path. · dc2ff0a2
  Himanen, Lauri (himanel1) authored 9 years ago
  
  dc2ff0a2
- Started building parser for geometry optimization. · 32eec914
  Himanen, Lauri (himanel1) authored 9 years ago
  
  32eec914
May 24, 2016
- Fixed issue with pushing wrongly formatted data to backend. · 4dcc9a04
  Himanen, Lauri (himanel1) authored 9 years ago
  
  4dcc9a04
- Fixed issue with pushing boolean values to backend. · 1c1c8e47
  Himanen, Lauri (himanel1) authored 9 years ago
  
  1c1c8e47
- Fixed issue with pushing arrays with addValue. · 0b4b92ed
  Himanen, Lauri (himanel1) authored 9 years ago
  
  0b4b92ed