Commits · 3582b096d43c9dbf50bcbf7ec8a8e43bbef9a3e3 · nomad-lab / parser-cp2k

21 Jun, 2016 1 commit
- python3: futurize stage2 · 3582b096
  Mohamed, Fawzi Roberto (fawzi) authored Jun 21, 2016
  
  3582b096
20 Jun, 2016 2 commits
- 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
16 Jun, 2016 1 commit
- Removed issue with multiple parents. · e00bb0ce
  Lauri Himanen authored Jun 16, 2016
  
  e00bb0ce
13 Jun, 2016 1 commit
- 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
06 Jun, 2016 1 commit
- Now the trajectory reading takes into account the CP2K print settings. · 106eb43e
  Lauri Himanen authored Jun 06, 2016
  
  106eb43e
01 Jun, 2016 2 commits
- 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 2 commits
- Support for multiple trajectory formats. · c3e50b91
  Lauri Himanen authored May 30, 2016
  
  c3e50b91
- More general information parsed from geometry optimization. · cbed8fdb
  Lauri Himanen authored May 30, 2016
  
  cbed8fdb
26 May, 2016 2 commits
- The optimised geometry is now read from an external file with ASE. · 52e6a24d
  Lauri Himanen authored May 26, 2016
  
  52e6a24d
- Started building parser for geometry optimization. · 32eec914
  Lauri Himanen authored May 26, 2016
  
  32eec914
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 1 commit
- Started adding support for geoopt. · fe5b18d0
  Lauri Himanen authored May 09, 2016
  
  fe5b18d0