Commits · master · nomad-lab / parser-siesta

29 Oct, 2020 1 commit
- Removed unecessary symlink. · aac537c8
  Markus Scheidgen authored Oct 29, 2020
  
  aac537c8
11 Sep, 2020 1 commit
- Further update of README.md; mv metadata.yml -> metadata.yaml · 6b1c30d5
  temok-mx authored Sep 11, 2020
  
  6b1c30d5
10 Sep, 2020 1 commit
- Updated README.md; added metadata.yml; the lead branch is now master, inactive branches became tags · 8b8a08f1
  temok-mx authored Sep 10, 2020
  
  8b8a08f1
20 Mar, 2020 1 commit
- Remove dependency on old metainfo. · 9965ca2f
  Markus Scheidgen authored Mar 20, 2020
  
  9965ca2f
19 Mar, 2020 1 commit
- Added metainfo python code. · 9185e1b7
  Markus Scheidgen authored Mar 19, 2020
  
  9185e1b7
29 Mar, 2019 2 commits
- Reset the context to reuse over multiple runs. · 0feea3bb
  Markus Scheidgen authored Mar 29, 2019
  
  0feea3bb
- Fixed double instantiation of context. · 68b89cde
  Markus Scheidgen authored Mar 29, 2019
  
  68b89cde
20 Mar, 2019 1 commit
- removing src. · 7505b8b1
  Daniel Speckhard authored Mar 20, 2019
  
  7505b8b1
14 Mar, 2019 1 commit
- Not working yet. · 63c52686
  Daniel Speckhard authored Mar 14, 2019
  
  63c52686
20 Jul, 2018 1 commit

Merge branch 'auto-license-info' into 'master' · 5215a7fb

Markus Scheidgen authored Jul 20, 2018

Automatized changes to license and copyright information

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

5215a7fb

13 Jul, 2018 1 commit
- Added copyright statements and license. · 6288f05b
  Markus Scheidgen authored Jul 13, 2018
  
  6288f05b
01 Mar, 2018 2 commits
- remove unused util module. Add license header to python files · 5703e407
  Ask Hjorth Larsen authored Mar 01, 2018
  
  5703e407
- license · 8c882fff
  Ask Hjorth Larsen authored Mar 01, 2018
  
  8c882fff
03 Dec, 2017 1 commit
- define vdW-DF-based functionals · 8e163895
  Ask Hjorth Larsen authored Dec 03, 2017
  
  8e163895
25 Oct, 2017 1 commit
- license header for scala files · 4a58e31b
  Mohamed, Fawzi Roberto (fawzi) authored Oct 26, 2017
  
  4a58e31b
13 Sep, 2017 2 commits

get atomic coordinates and species from inputlog if not given in output · 2644708c
Ask Hjorth Larsen authored Sep 13, 2017

2644708c

include 'siesta-' or 'trunk-' in version numbers, since Siesta apparently... · 12c9278d

Ask Hjorth Larsen authored Sep 13, 2017

include 'siesta-' or 'trunk-' in version numbers, since Siesta apparently plays that way.  Also, make an ad-hoc attempt to not fail when encountering indented lines outside of blocks in the input logfile.  Logfiles are often totally garbled but we hope it works nevertheless.

12c9278d

27 Sep, 2016 1 commit
- siesta inputs are now in section method · c7ce1be0
  Ask Hjorth Larsen authored Sep 27, 2016
  
  c7ce1be0
19 Sep, 2016 3 commits
- recognize older siestas · c0159ce4
  Ask Hjorth Larsen authored Sep 19, 2016
  
  c0159ce4
- 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