Commits · b0e940836a7bf94698bdb7b375b7ed9f4089c5ee · nomad-lab / parser-nwchem

20 Jul, 2018 1 commit

Merge branch 'auto-license-info' into 'master' · b0e94083

Markus Scheidgen authored Jul 20, 2018

Automatized changes to license and copyright information

See merge request nomad-lab/parser-nwchem!1

b0e94083

13 Jul, 2018 1 commit
- Added copyright statements and license. · 6cce9527
  Markus Scheidgen authored Jul 13, 2018
  
  6cce9527
05 Mar, 2018 1 commit
- Fixed issue in recognizing version ID, added support for parsing VWN5 correlation function. · 0e7820e6
  Lauri Himanen authored Mar 05, 2018
  
  0e7820e6
25 Oct, 2017 1 commit
- license header for scala files · 6987d953
  Mohamed, Fawzi Roberto (fawzi) authored Oct 26, 2017
  
  6987d953
19 Oct, 2017 1 commit
- Simplified setup.py. · 18a22a22
  Lauri Himanen authored Oct 19, 2017
  
  18a22a22
18 Oct, 2017 1 commit
- Fixed naming in readme, started using the new way of giving the input file to the parser. · d54602d6
  Lauri Himanen authored Oct 18, 2017
  
  d54602d6
23 Feb, 2017 1 commit
- Fixed the issue with mixed basis set types. · ea52d86d
  Lauri Himanen authored Feb 23, 2017
  
  ea52d86d
15 Oct, 2016 1 commit
- Renamed starReTransform to startReAction. · c7f236b2
  Lauri Himanen authored Oct 15, 2016
  
  c7f236b2
29 Sep, 2016 1 commit
- Fixed issue where the XC definition was pushed to XC_functional but not to section_XC_functional. · ddf01321
  Lauri Himanen authored Sep 29, 2016
  
  ddf01321
27 Sep, 2016 1 commit
- Removed some reoccurring components, fixed issues with empty MD information. · 799d55bf
  Lauri Himanen authored Sep 27, 2016
  
  799d55bf
26 Sep, 2016 1 commit
- Fixed issue with XC functional name not working properly, removed redundant... · ccb9a878
  Lauri Himanen authored Sep 26, 2016
```
Fixed issue with XC functional name not working properly, removed redundant section_method information.
```
  ccb9a878
19 Sep, 2016 1 commit

Fixed some issues that were discovered while parsing the regression tests that... · a9a76df6

Lauri Himanen authored Sep 19, 2016

Fixed some issues that were discovered while parsing the regression tests that come with NWChem source code. Added periodicity to parsing.

a9a76df6

15 Sep, 2016 3 commits
- Cleaned out the logic in the parser, now DFT MD with gaussian bs is parsed quite well. · f2895191
  Lauri Himanen authored Sep 15, 2016
  
  f2895191
- Added MD test, now parsing MD energy and temperature + statistics. · d339f840
  Lauri Himanen authored Sep 15, 2016
  
  d339f840
- Added egg folder to gitignore. · 4ab749dd
  Lauri Himanen authored Sep 15, 2016
  
  4ab749dd
14 Sep, 2016 1 commit
- Started parsing DFT MD. · fa9cbb86
  Lauri Himanen authored Sep 14, 2016
  
  fa9cbb86
12 Sep, 2016 1 commit
- Added support for multiple new XC functionals. · 00473b21
  Lauri Himanen authored Sep 12, 2016
  
  00473b21
08 Sep, 2016 1 commit
- Now parsing some XC information. · dd5c6ddc
  Lauri Himanen authored Sep 08, 2016
  
  dd5c6ddc
06 Sep, 2016 3 commits
- Fixed the issue with repeating information added to backend. · 85e6c71d
  Lauri Himanen authored Sep 06, 2016
  
  85e6c71d
- Trying to figure out the error given by gitlab. · 0d9c5dbd
  Lauri Himanen authored Sep 06, 2016
  
  0d9c5dbd
- Changed test case, now number_of_scf_iterations is emitted in the correct place. · 868d449a
  Lauri Himanen authored Sep 06, 2016
  
  868d449a
05 Sep, 2016 5 commits
- Fixed import of nwchemparser. · 4bdfe7ae
  Lauri Himanen authored Sep 05, 2016
  
  4bdfe7ae
- Changed CPMD to NWChem in scalainterface.py. · 744da03f
  Lauri Himanen authored Sep 05, 2016
  
  744da03f
- Added python3 info to readme, fixed spelling of NWChem in scala file. · 1c0d3c3d
  Lauri Himanen authored Sep 05, 2016
  
  1c0d3c3d
- Initial commit. · ffdbdea1
  Lauri Himanen authored Sep 05, 2016
  
  ffdbdea1
- Trying out the new NWChem submodule. · e5d11746
  Lauri Himanen authored Sep 05, 2016
  
  e5d11746