Commits · 1070a2d1ce7c9535f8bbe5c99a3d1ab0a5ac21fd · nomad-lab / parser-cp2k · GitLab

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
30 May, 2016 3 commits
- Support for multiple trajectory formats. · c3e50b91
  Lauri Himanen authored May 30, 2016
  
  c3e50b91
- Added forgotten new file. · bb65685b
  Lauri Himanen authored May 30, 2016
  
  bb65685b
- More general information parsed from geometry optimization. · cbed8fdb
  Lauri Himanen authored May 30, 2016
  
  cbed8fdb
26 May, 2016 5 commits
- The optimised geometry is now read from an external file with ASE. · 52e6a24d
  Lauri Himanen authored May 26, 2016
  
  52e6a24d
- Added geooptparser as a scala dependency. · 48047674
  Lauri Himanen authored May 26, 2016
  
  48047674
- Added scala test for geo_opt. · b19b3044
  Lauri Himanen authored May 26, 2016
  
  b19b3044
- Fixed the test file path. · dc2ff0a2
  Lauri Himanen authored May 26, 2016
  
  dc2ff0a2
- Started building parser for geometry optimization. · 32eec914
  Lauri Himanen authored May 26, 2016
  
  32eec914
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
18 May, 2016 3 commits
- Fixed changes coming from renamed metainfos. · 9d28c018
  Lauri Himanen authored May 18, 2016
  
  9d28c018
- New unittests. · 6169bc3a
  Lauri Himanen authored May 18, 2016
  
  6169bc3a
- Added more testing tools, updated stress tensor parsing. · fe0d9f5c
  Lauri Himanen authored May 18, 2016
  
  fe0d9f5c
17 May, 2016 2 commits
- 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
```
section_system_description -> section_system
cell_associated -> cell_dependent
```
  cff38ad1
09 May, 2016 2 commits
- Added the parsing of numeric stress tensor. · 73829dd2
  Lauri Himanen authored May 09, 2016
  
  73829dd2
- Started adding support for geoopt. · 9fe74529
  Lauri Himanen authored May 09, 2016
  
  9fe74529