Commits · c718e95addcd9756c7a9110620c259fe56f5725e · nomad-lab / parser-cp2k

16 Oct, 2017 1 commit
- Restructured the folders and files to use a common project structure, updated readme. · c718e95a
  Lauri Himanen authored Oct 16, 2017
  
  c718e95a
13 Aug, 2017 1 commit
- Fixed variable name in setup_paths.py. · 0d024a53
  Lauri Himanen authored Aug 13, 2017
  
  0d024a53
19 Jul, 2017 2 commits
- Removed use of ParserKeyError in favour of regular KeyError. · df92b336
  Lauri Himanen authored Jul 19, 2017
  
  df92b336
- Updated readme, moved regtests. · 343faa63
  Lauri Himanen authored Jul 19, 2017
  
  343faa63
11 Jul, 2017 3 commits
- Cleaned up the readme file. · 892d047c
  Lauri Himanen authored Jul 11, 2017
  
  892d047c
- Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/parser-cp2k · 5881bcd6
  Lauri Himanen authored Jul 11, 2017
  
  5881bcd6
- Fixed issue with MD parsing not outputting the simulation cell. · e4cc2ecd
  Lauri Himanen authored Jul 11, 2017
  
  e4cc2ecd
29 Jun, 2017 1 commit
- Added a function for getting the regex that is used to match the main file, added a dependency. · d9ca950a
  Lauri Himanen authored Jun 29, 2017
  
  d9ca950a
18 Nov, 2016 1 commit
- Did some renamings according to the changes in baseclasse.py, fixed one invalid unit test. · 9e2f9716
  Lauri Himanen authored Nov 18, 2016
  
  9e2f9716
11 Nov, 2016 1 commit
- Fixed wrongly named basis set type. · 36ae8605
  Lauri Himanen authored Nov 11, 2016
  
  36ae8605
14 Oct, 2016 1 commit
- Removed unnecessary element info function. · 86a7a231
  Lauri Himanen authored Oct 14, 2016
  
  86a7a231
15 Sep, 2016 1 commit
- Updated testing section in readme. · 42a2b442
  Lauri Himanen authored Sep 15, 2016
  
  42a2b442
12 Sep, 2016 1 commit
- Moved regression tests, updated readme. · 3fa5558c
  Lauri Himanen authored Sep 12, 2016
  
  3fa5558c
07 Sep, 2016 1 commit
- Removed unnecessary access of results by index 0 from test cases. · 22f600e0
  Lauri Himanen authored Sep 07, 2016
  
  22f600e0
27 Jul, 2016 1 commit
- Fixed a bug with unit conversion for velocities. · 8f501239
  Lauri Himanen authored Jul 27, 2016
  
  8f501239
26 Jul, 2016 2 commits
- Removed some file definitions from scala specs. · 02900cfc
  Lauri Himanen authored Jul 26, 2016
  
  02900cfc
- Moved configuration reading routines to nomadcore. · da96ccfb
  Lauri Himanen authored Jul 26, 2016
  
  da96ccfb
20 Jul, 2016 1 commit
- Some renamings for regexs, and cache service functions. · afc75b31
  Lauri Himanen authored Jul 20, 2016
  
  afc75b31
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