Commits · f3aa76b7f228d10b9e22a819e5c0b8409ec27116 · nomad-lab / parser-cp2k

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.

4e3b1201

20 Apr, 2016 1 commit
- Added parsing for self-interaction correction, multiplicity and total charge. · 75773e82
  Lauri Himanen authored Apr 20, 2016
  
  75773e82
19 Apr, 2016 1 commit
- Cleanup and refactoring of the code, directly implemented the option of local... · f1c0863e
  Lauri Himanen authored Apr 19, 2016
```
Cleanup and refactoring of the code, directly implemented the option of local parsing to the ParserInterface baseclass.
```
  f1c0863e
14 Mar, 2016 1 commit
- Added parsing of filenames from main file. · 64870722
  Lauri Himanen authored Mar 14, 2016
  
  64870722
12 Mar, 2016 1 commit
- Added profiling tools, disabled CP2K input information loading for now. · 2091f384
  Lauri Himanen authored Mar 12, 2016
  
  2091f384
11 Mar, 2016 1 commit
- Changes in tests. · 30b1c39e
  Lauri Himanen authored Mar 11, 2016
  
  30b1c39e
22 Feb, 2016 1 commit
- Added support for atom_forces and energy_total. · 10f93ca2
  Lauri Himanen authored Feb 22, 2016
  
  10f93ca2
09 Feb, 2016 2 commits
- Restructured unit tests. · f6b63ae6
  Lauri Himanen authored Feb 09, 2016
  
  f6b63ae6
- Added tests for SCF total energy, cleaned the outputparsing tree. · 1668499d
  Lauri Himanen authored Feb 09, 2016
  
  1668499d
08 Feb, 2016 1 commit
- Added unit tests, updated readmes, updated gitignore. · 38b1a1d4
  Lauri Himanen authored Feb 08, 2016
  
  38b1a1d4