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
07 Jul, 2016 1 commit
- Fixed unit conversion error in scf onvergence criteria, + some refactoring. · dd17d5a3
  Lauri Himanen authored Jul 07, 2016
  
  dd17d5a3
05 Jul, 2016 2 commits
- Removed the reference to deleted file. · 1794d649
  Lauri Himanen authored Jul 05, 2016
  
  1794d649
- Minor refactoring in order to normalize how the Aalto parsers are structured. · 8adef6d3
  Lauri Himanen authored Jul 05, 2016
  
  8adef6d3
04 Jul, 2016 1 commit
- Test fix. · 12b7f80f
  Lauri Himanen authored Jul 04, 2016
  
  12b7f80f
23 Jun, 2016 2 commits
- Change variable name from python2Exe to pythonExe · 8613f1e5
  ankit kariryaa authored Jun 23, 2016
  
  8613f1e5
- Add test env for python2 (python3 is te default now) · 04aa9a10
  ankit kariryaa authored Jun 23, 2016
  
  04aa9a10
22 Jun, 2016 1 commit
- Some updates related to python3 transition. · 3d418326
  Lauri Himanen authored Jun 22, 2016
  
  3d418326
21 Jun, 2016 1 commit
- python3: futurize stage2 · 3582b096
  Mohamed, Fawzi Roberto (fawzi) authored Jun 21, 2016
  
  3582b096
20 Jun, 2016 6 commits
- Added the program name and compilation host. · b1ef5b11
  Lauri Himanen authored Jun 20, 2016
  
  b1ef5b11
- Updated the setuptools settings and README. · 62c3d6ad
  Lauri Himanen authored Jun 20, 2016
  
  62c3d6ad
- Simplified the inputparser a bit. · baef37b7
  Lauri Himanen authored Jun 20, 2016
  
  baef37b7
- Fixed an issue with simulation cell parsing, added cell files to unittests. · 73e24472
  Lauri Himanen authored Jun 20, 2016
  
  73e24472
- avoid relative imports · a2b5aed6
  Mohamed, Fawzi Roberto (fawzi) authored Jun 20, 2016
  
  a2b5aed6
- python3: futurize step1 · acc8eead
  Mohamed, Fawzi Roberto (fawzi) authored Jun 20, 2016
  
  acc8eead
16 Jun, 2016 1 commit
- Removed issue with multiple parents. · e00bb0ce
  Lauri Himanen authored Jun 16, 2016
  
  e00bb0ce
15 Jun, 2016 2 commits
- Update README.md · 43ad0095
  Lauri Himanen authored Jun 15, 2016
  
  43ad0095
- Some small things. · 7d5783c2
  Lauri Himanen authored Jun 15, 2016
  
  7d5783c2
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
13 Jun, 2016 2 commits
- Now more method related data is parsed. · 1070a2d1
  Lauri Himanen authored Jun 13, 2016
  
  1070a2d1
- Added the parsing of MD velocities, added unit conversion to external... · dfecd23b
  Lauri Himanen authored Jun 13, 2016
```
Added the parsing of MD velocities, added unit conversion to external trajectory and velocity files.
```
  dfecd23b
11 Jun, 2016 1 commit
- Added cell parsing to MD parser, added some general parsing to commonmatcher. · d54553aa
  Lauri Himanen authored Jun 11, 2016
  
  d54553aa
08 Jun, 2016 1 commit
- NPT, NVT parsing. · eaa6fd34
  Lauri Himanen authored Jun 08, 2016
  
  eaa6fd34
07 Jun, 2016 3 commits
- Removed the md metainfo file. · 70e01898
  Lauri Himanen authored Jun 07, 2016
  
  70e01898
- Added the new metainfo file to the scala file. · 0fb5fca6
  Lauri Himanen authored Jun 07, 2016
  
  0fb5fca6
- Started working on MD parsing, imporoved the CSV tool. · bf92ab97
  Lauri Himanen authored Jun 07, 2016
  
  bf92ab97
06 Jun, 2016 2 commits
- Started doing the MD parser. · fe625fdc
  Lauri Himanen authored Jun 06, 2016
  
  fe625fdc
- Now the trajectory reading takes into account the CP2K print settings. · 106eb43e
  Lauri Himanen authored Jun 06, 2016
  
  106eb43e
02 Jun, 2016 4 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
- Added the xml file used to create the input metadata. · 6755ba03
  Lauri Himanen authored Jun 02, 2016
  
  6755ba03
- Made the input file parsing more straightworward. · 13a258c5
  Lauri Himanen authored Jun 02, 2016
  
  13a258c5
01 Jun, 2016 7 commits
- Added support for all whitespace characters in cp2k input file. · 30ab469a
  Lauri Himanen authored Jun 01, 2016
  
  30ab469a
- Added tests for comments. · f7b1801c
  Lauri Himanen authored Jun 01, 2016
  
  f7b1801c
- Reverting to old filename... · cf877716
  Lauri Himanen authored Jun 01, 2016
  
  cf877716
- New metainfo files. · 22f95cd7
  Lauri Himanen authored Jun 01, 2016
  
  22f95cd7
- Added the cp2k input file metainfos as dependency. · 29785249
  Lauri Himanen authored Jun 01, 2016
  
  29785249
- Added a few things, removed unnecessary utils. · 0a4e21aa
  Lauri Himanen authored Jun 01, 2016
  
  0a4e21aa
- Created new cp2k specific metainfo for the quickstep calculation which required some modifications. · c8fbaf28
  Lauri Himanen authored Jun 01, 2016
  
  c8fbaf28
31 May, 2016 1 commit
- Better reading of trajectory files, more detailed geo_opt parsing. · f4e2a529
  Lauri Himanen authored May 31, 2016
  
  f4e2a529