Commits · 7e702fab9e5b894bc6b48fe660bfdd035fbd9c89 · nomad-lab / parser-cp2k

14 Jul, 2016 1 commit
- Fixed bugs in the atomic kind labels, added some new basis set information. · 7e702fab
  Lauri Himanen authored Jul 14, 2016
  
  7e702fab
21 Jun, 2016 1 commit
- python3: futurize stage2 · 3582b096
  Mohamed, Fawzi Roberto (fawzi) authored Jun 21, 2016
  
  3582b096
20 Jun, 2016 1 commit
- Simplified the inputparser a bit. · baef37b7
  Lauri Himanen authored Jun 20, 2016
  
  baef37b7
14 Jun, 2016 1 commit
- Added some part of the basis set information, added atomic kind information,... · fbbd0f41
  Lauri Himanen authored Jun 14, 2016
```
Added some part of the basis set information, added atomic kind information, added other misc stuff.
```
  fbbd0f41
06 Jun, 2016 1 commit
- Now the trajectory reading takes into account the CP2K print settings. · 106eb43e
  Lauri Himanen authored Jun 06, 2016
  
  106eb43e
02 Jun, 2016 3 commits
- Numerous bug fixes. Detected when the parser was tested against 86 different cp2k calculations. · 78901d61
  Lauri Himanen authored Jun 02, 2016
  
  78901d61
- Bug fixes. · a91fbdd6
  Lauri Himanen authored Jun 02, 2016
  
  a91fbdd6
- Made the input file parsing more straightworward. · 13a258c5
  Lauri Himanen authored Jun 02, 2016
  
  13a258c5
24 May, 2016 4 commits
- Fixed issue with pushing wrongly formatted data to backend. · 4dcc9a04
  Lauri Himanen authored May 24, 2016
  
  4dcc9a04
- Fixed issue with pushing boolean values to backend. · 1c1c8e47
  Lauri Himanen authored May 24, 2016
  
  1c1c8e47
- Fixed issue with pushing arrays with addValue. · 0b4b92ed
  Lauri Himanen authored May 24, 2016
  
  0b4b92ed
- Added the parsing of every parameter given in the CP2K input. · 4499b75e
  Lauri Himanen authored May 24, 2016
  
  4499b75e
28 Apr, 2016 1 commit

Added parsing for external force file, added detection of CP2K run mode and... · 33124133

Lauri Himanen authored Apr 28, 2016

Added parsing for external force file, added detection of CP2K run mode and optimization based on it, started working on GEO_OPT parsing.

33124133

25 Apr, 2016 2 commits
- Fixed an issue with logging, was not using the 'nomad'-logger. · dc3d48fd
  Lauri Himanen authored Apr 25, 2016
  
  dc3d48fd
- Added parsing of input file if found, added support for more functionals,... · a4f1bfbb
  Lauri Himanen authored Apr 25, 2016
```
Added parsing of input file if found, added support for more functionals, corrected the formatting of functionals, restructured the package a bit.
```
  a4f1bfbb