Commits · ee3c0e0e7918b3cf83a92b076ac8aa8363f6c96a · nomad-lab / parser-siesta

19 Sep, 2016 2 commits
- more comprehensive input vars. Better handling of case sensitivity · ee3c0e0e
  Ask Hjorth Larsen authored Sep 16, 2016
  
  ee3c0e0e
- number_of_electrons must be an array, not a number... do not parse in the... · 6ce39d56
  Ask Hjorth Larsen authored Sep 19, 2016
```
number_of_electrons must be an array, not a number... do not parse in the moment.  Update scala tests adding smeagol stuff.
```
  6ce39d56
16 Sep, 2016 2 commits
- better handling of upper/lowercase. Remove duplicate files in tests · 9ed043f6
  Ask Hjorth Larsen authored Sep 16, 2016
  
  9ed043f6
- add energy matching back in. Clean up unused code · 735aaa0b
  Ask Hjorth Larsen authored Sep 16, 2016
  
  735aaa0b
15 Sep, 2016 7 commits
- fiddle with endReStr of array-end-matcher to make things run better. Try to... · 39be13f6
  Ask Hjorth Larsen authored Sep 15, 2016
```
fiddle with endReStr of array-end-matcher to make things run better.  Try to get stress tensor, KS energy
```
  39be13f6
- periodic dimensions. Better quicktest · 3e9127e4
  Ask Hjorth Larsen authored Sep 15, 2016
  
  3e9127e4
- add smeagol test cases · 4392a5e6
  Ask Hjorth Larsen authored Sep 15, 2016
  
  4392a5e6
- improve check file · 52786f60
  Ask Hjorth Larsen authored Sep 15, 2016
  
  52786f60
- singleconfig method/system section refs · 06c2c0f3
  Ask Hjorth Larsen authored Sep 15, 2016
  
  06c2c0f3
- make sure to add all stored data · 5b1c4bf1
  Ask Hjorth Larsen authored Sep 15, 2016
  
  5b1c4bf1
- lots of improvements to siesta/smeagol · f76455c8
  Ask Hjorth Larsen authored Sep 15, 2016
  
  f76455c8
13 Sep, 2016 4 commits
- misc minor metadata. Disable 'sequenced' · 5c3bcea7
  Ask Hjorth Larsen authored Sep 13, 2016
  
  5c3bcea7
- add symlinks to reduce torturousness of everyday work · b3b7afe0
  Ask Hjorth Larsen authored Sep 12, 2016
  
  b3b7afe0
- get system label correctly · c433fc50
  Ask Hjorth Larsen authored Sep 13, 2016
  
  c433fc50
- better way to extract forces · 28558700
  Ask Hjorth Larsen authored Sep 13, 2016
  
  28558700
10 Sep, 2016 3 commits
- parse all siesta input parameters · baaea90a
  Ask Hjorth Larsen authored Sep 10, 2016
  
  baaea90a
- list of input variables · a83b3692
  Ask Hjorth Larsen authored Sep 10, 2016
  
  a83b3692
- define default XC functional · 520d1f7e
  Ask Hjorth Larsen authored Sep 10, 2016
  
  520d1f7e
07 Sep, 2016 1 commit
- parse xc functionals · c41d604b
  Ask Hjorth Larsen authored Sep 07, 2016
  
  c41d604b
13 Jul, 2016 2 commits
- enable more tests and fix sections when parsing structure relaxations · 6edd89b1
  Ask Hjorth Larsen authored Jul 13, 2016
  
  6edd89b1
- rename test directories a bit · f3f4cfae
  Ask Hjorth Larsen authored Jul 13, 2016
  
  f3f4cfae
12 Jul, 2016 1 commit
- add script to easily invoke the tests · 815ac839
  Ask Hjorth Larsen authored Jul 12, 2016
  
  815ac839
11 Jul, 2016 3 commits
- fix a few issues with metadata sections and names · a073c234
  Ask Hjorth Larsen authored Jul 11, 2016
  
  a073c234
- rename parser main file to main, to avoid one repetition in the path · b831cd00
  Ask Hjorth Larsen authored Jul 11, 2016
  
  b831cd00
- correct mainFileRe for Siesta · 062b8a6b
  Ask Hjorth Larsen authored Jul 11, 2016
  
  062b8a6b
08 Jul, 2016 3 commits
- start writing tests. Shamelessly copy framework from Octopus parser · dca218cd
  Ask Hjorth Larsen authored Jul 08, 2016
  
  dca218cd
- move tests to directory so as to be consistent other parsers · e7fd2752
  Ask Hjorth Larsen authored Jul 08, 2016
  
  e7fd2752
- read eigenvalues, kpoints · b2eee3a4
  Ask Hjorth Larsen authored Jul 08, 2016
  
  b2eee3a4
07 Jul, 2016 3 commits
- fix array lengths when same thing is parsed multiple times · b16155f7
  Ask Hjorth Larsen authored Jul 07, 2016
  
  b16155f7
- add several test cases. Examples provided by Andrea Droghetti · c39af793
  Ask Hjorth Larsen authored Jul 07, 2016
  
  c39af793
- read more stuff. Better error msgs when things to wrong · 0a1cd99c
  Ask Hjorth Larsen authored Jul 07, 2016
  
  0a1cd99c
06 Jul, 2016 3 commits
- parse stress. A few other adjustments · d2743326
  Ask Hjorth Larsen authored Jul 06, 2016
  
  d2743326
- get forces. Improve array matcher · 005ba93a
  Ask Hjorth Larsen authored Jul 06, 2016
  
  005ba93a
- add script to autogenerate json · 6677991a
  Ask Hjorth Larsen authored Jul 06, 2016
  
  6677991a
05 Jul, 2016 1 commit
- code for properly parsing arrays · 778ee19e
  Ask Hjorth Larsen authored Jul 05, 2016
  
  778ee19e
04 Jul, 2016 3 commits
- parse some basic variables · 58d41be1
  Ask Hjorth Larsen authored Jul 04, 2016
  
  58d41be1
- move files around · 883d1b77
  Ask Hjorth Larsen authored Jul 04, 2016
  
  883d1b77
- initial test case for Siesta · 02c598c0
  Ask Hjorth Larsen authored Jul 04, 2016
  
  02c598c0
27 Jun, 2016 2 commits
- Add README · 1c7fa1cb
  Mohamed, Fawzi Roberto (fawzi) authored Jun 27, 2016
  
  1c7fa1cb
- Add .gitignore · ef4f0361
  Mohamed, Fawzi Roberto (fawzi) authored Jun 27, 2016
  
  ef4f0361