Commits · 522f8a7a174955df575c451ed5aaef602dc7754d · nomad-lab / parser-wien2k

04 Jan, 2021 6 commits
- Small matchers improvements to fix newer Wien2k · 522f8a7a
  Pavel Ondračka authored Oct 28, 2020 and Markus Scheidgen committed Jan 04, 2021
  
  522f8a7a
- Save the last energy_total_scf_iteration as energy_total · d7687757
  Pavel Ondračka authored Oct 28, 2020 and Markus Scheidgen committed Jan 04, 2021
  
  d7687757
- Fix parsing of smearing_kind · 8c2209c8
  Pavel Ondračka authored Oct 28, 2020 and Markus Scheidgen committed Jan 04, 2021
  
  8c2209c8
- Read eigenvalues from the *.energy* files · 7f8a0428
  Pavel Ondračka authored Oct 27, 2020 and Markus Scheidgen committed Jan 04, 2021
  
  7f8a0428
- Parse k-points from the *.klist file · a73af517
  Pavel Ondračka authored Nov 05, 2020 and Markus Scheidgen committed Jan 04, 2021
  
  a73af517
- Check for spinpolarization · be14ddf2
  Pavel Ondračka authored Nov 05, 2020 and Markus Scheidgen committed Jan 04, 2021
  
  be14ddf2
21 Oct, 2020 1 commit
- Applied patches provided by Pavel Ondračka · 9b436f9e
  Markus Scheidgen authored Oct 21, 2020
  
  9b436f9e
16 Jul, 2020 2 commits
- Added exception handling. · d58ac9b6
  Lauri Himanen authored Jul 16, 2020
  
  d58ac9b6
- Fixed issues in reading the WIEN2k structure file. · 4719cca1
  Lauri Himanen authored Jul 16, 2020
  
  4719cca1
20 Mar, 2020 2 commits
- Parser optimizations. · 16f7a7f6
  Markus Scheidgen authored Mar 20, 2020
  
  16f7a7f6
- Remove dependency on old metainfo. · 2ef508e9
  Markus Scheidgen authored Mar 20, 2020
  
  2ef508e9
19 Mar, 2020 1 commit
- Added metainfo python code. · 02386cdf
  Markus Scheidgen authored Mar 19, 2020
  
  02386cdf
05 Feb, 2019 1 commit
- removed setup_logged method. · 03899751
  Daniel Speckhard authored Feb 05, 2019
  
  03899751
31 Jan, 2019 1 commit
- Modified wien2k to fit into nomad-fair. · 8b499886
  Daniel Speckhard authored Jan 31, 2019
  
  8b499886
04 Jan, 2019 1 commit
- Adopting wien2k parser to NOMAD-FAIR · 45edbd90
  Popov, Igor (igop) authored Jan 04, 2019
  
  45edbd90
23 Nov, 2018 2 commits
- remove commented periodic dimensions · f768736e
  Tomecka, Daria M. (datom) authored Nov 23, 2018
  
  f768736e
- remove duplicated periodic dimensions · 469ace4d
  Daria M. Tomecka authored Nov 23, 2018
  
  469ace4d
26 Apr, 2018 1 commit
- adapt copyright header · 0313048f
  Daria M. Tomecka authored Apr 26, 2018
  
  0313048f
16 Apr, 2018 1 commit
- add copyrights information · 05d038c5
  Daria M. Tomecka authored Apr 16, 2018
  
  05d038c5
11 Apr, 2018 1 commit
- added support for older wien2k versions · b3ecd039
  Pardini, Lorenzo (lopa) authored Apr 11, 2018
  
  b3ecd039
09 Jan, 2018 1 commit
- added configuration_periodic_dimensions · 8086a2af
  Pardini, Lorenzo (lopa) authored Jan 09, 2018
  
  8086a2af
16 May, 2017 1 commit
- adding license header · 8644010a
  Daria Tomecka authored May 16, 2017
  
  8644010a
06 Nov, 2016 1 commit
- wien2k: update · ac52c102
  Daria Tomecka authored Nov 06, 2016
  
  ac52c102
03 Oct, 2016 1 commit
- wien2k: update of units and atom positions · cde754b3
  Daria Tomecka authored Oct 03, 2016
  
  cde754b3
29 Sep, 2016 2 commits
- wien2k: convert units Ry -> J · 669d0889
  Daria Tomecka authored Sep 29, 2016
  
  669d0889
- wien2k: erase one typo (:) · 265677c4
  Daria Tomecka authored Sep 29, 2016
  
  265677c4
23 Sep, 2016 2 commits
- wien2k: errata - section_XC · a9a95ab1
  Daria Tomecka authored Sep 23, 2016
  
  a9a95ab1
- wien2k: adding missing metainfo · 268e1923
  Daria Tomecka authored Sep 23, 2016
  
  268e1923
06 Sep, 2016 1 commit
- wien2k: cleanup · 241ad2b3
  Daria Tomecka authored Sep 06, 2016
  
  241ad2b3
03 Sep, 2016 1 commit
- wien2k: parse density for atom xx at the nucleus (first radial mesh point) :RTO, :CHA, CHAxxx · 6cdaccbe
  Daria Tomecka authored Sep 03, 2016
  
  6cdaccbe
27 Aug, 2016 1 commit
- wien2k: add XC-functionals map · e9fe263f
  Daria Tomecka authored Aug 28, 2016
  
  e9fe263f
19 Aug, 2016 3 commits
- wien2k: parse number of electrons · c6506b94
  Daria Tomecka authored Aug 19, 2016
  
  c6506b94
- wien2k: fix double :GMA appearance · 54437c1d
  Daria Tomecka authored Aug 19, 2016
  
  54437c1d
- wien2k: add potential and charge cut-off · 3ac6eadf
  Daria Tomecka authored Aug 19, 2016
  
  3ac6eadf
17 Aug, 2016 1 commit
- wien2k: parse total charges in spheres (new (not mixed) from LAPW2+LCORE) · 6093eaeb
  Daria Tomecka authored Aug 17, 2016
  
  6093eaeb
15 Aug, 2016 1 commit
- wien2k: fix parsing sequence · c0287a93
  Daria Tomecka authored Aug 15, 2016
  
  c0287a93
12 Aug, 2016 2 commits
- wien2k: added in1 and in2 parsers · 8ed2446a
  Daria Tomecka authored Aug 12, 2016
  
  8ed2446a
- wien2k: updates and parsing charge distances between two interations · 18e0afb0
  Daria Tomecka authored Aug 12, 2016
  
  18e0afb0
11 Aug, 2016 1 commit
- wien2k: parse in2c input file · 90c94f2a
  Daria Tomecka authored Aug 11, 2016
  
  90c94f2a
10 Aug, 2016 1 commit
- wien2k: parse in1c input file (rkmax, wf-switch) · b80890c3
  Daria Tomecka authored Aug 10, 2016
  
  b80890c3