Commits · nomad-coe · nomad-lab / parser-wien2k

Jan 30, 2019
- meta 2.0 changes · 320a9541
  Mohamed, Fawzi Roberto (fawzi) authored 6 years ago
  
  View commits for tag nomad-coe nomad-coe
  
  320a9541
Nov 23, 2018
- remove commented periodic dimensions · f768736e
  Tomecka, Daria M. (datom) authored 6 years ago
  
  View commits for tag preMetaRename preMetaRename
  
  f768736e
- remove duplicated periodic dimensions · 469ace4d
  Daria M. Tomecka authored 6 years ago
  
  469ace4d
Jul 20, 2018

Merge branch 'auto-license-info' into 'master' · f7845a9f

Automatized changes to license and copyright information

See merge request nomad-lab/parser-wien2k!1

f7845a9f

Jul 13, 2018
- Added copyright statements and license. · 9e5f6966
  Markus Scheidgen authored 6 years ago
  
  9e5f6966
Apr 26, 2018
- adapt copyright header · 0313048f
  Daria M. Tomecka authored 7 years ago
  
  0313048f
Apr 16, 2018
- add copyrights information · 05d038c5
  Daria M. Tomecka authored 7 years ago
  
  05d038c5
Apr 11, 2018
- added support for older wien2k versions · b3ecd039
  Pardini, Lorenzo (lopa) authored 7 years ago
  
  b3ecd039
Jan 09, 2018
- added configuration_periodic_dimensions · 8086a2af
  Pardini, Lorenzo (lopa) authored 7 years ago
  
  8086a2af
Oct 25, 2017
- license header for scala files · 6fa92eae
  Mohamed, Fawzi Roberto (fawzi) authored 7 years ago
  
  6fa92eae
May 16, 2017
- adding license header · 8644010a
  Daria Tomecka authored 8 years ago
  
  8644010a
Nov 06, 2016
- wien2k: update · ac52c102
  Daria Tomecka authored 8 years ago
  
  View commits for tag 1.2.0 1.2.0
  
  ac52c102
Oct 03, 2016
- wien2k: update of units and atom positions · cde754b3
  Daria Tomecka authored 8 years ago
  
  cde754b3
Sep 29, 2016
- wien2k: convert units Ry -> J · 669d0889
  Daria Tomecka authored 8 years ago
  
  669d0889
- wien2k: erase one typo (:) · 265677c4
  Daria Tomecka authored 8 years ago
  
  265677c4
Sep 23, 2016
- wien2k: errata - section_XC · a9a95ab1
  Daria Tomecka authored 8 years ago
  
  View commits for tag 1.1.0 1.1.0
  
  a9a95ab1
- wien2k: adding missing metainfo · 268e1923
  Daria Tomecka authored 8 years ago
  
  268e1923
Sep 06, 2016
- wien2k: cleanup · 241ad2b3
  Daria Tomecka authored 8 years ago
  
  View commits for tag 1.0 1.0
  
  241ad2b3
Sep 03, 2016
- wien2k: parse density for atom xx at the nucleus (first radial mesh point) :RTO, :CHA, CHAxxx · 6cdaccbe
  Daria Tomecka authored 8 years ago
  
  6cdaccbe
Aug 30, 2016
- Update .gitlab-ci.yml · 743ba8f9
  Daria M. Tomecka authored 8 years ago
  
  743ba8f9
Aug 27, 2016
- wien2k: add XC-functionals map · e9fe263f
  Daria Tomecka authored 8 years ago
  
  e9fe263f
Aug 25, 2016
- wien2k: update smearing_width and smearing_kind · 551dbf65
  Daria Tomecka authored 8 years ago
  
  551dbf65
Aug 19, 2016
- wien2k: parse number of electrons · c6506b94
  Daria Tomecka authored 8 years ago
  
  c6506b94
- wien2k: fix double :GMA appearance · 54437c1d
  Daria Tomecka authored 8 years ago
  
  54437c1d
- wien2k: add potential and charge cut-off · 3ac6eadf
  Daria Tomecka authored 8 years ago
  
  3ac6eadf
Aug 17, 2016
- wien2k: parse total charges in spheres (new (not mixed) from LAPW2+LCORE) · 6093eaeb
  Daria Tomecka authored 8 years ago
  
  6093eaeb
- Update .gitlab-ci.yml; add allow to fail · 25b3f2b1
  Daria M. Tomecka authored 8 years ago
  
  25b3f2b1
Aug 15, 2016
- wien2k: fix parsing sequence · c0287a93
  Daria Tomecka authored 8 years ago
  
  c0287a93
- fixing atom labels · 884d4ba9
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  content of a cached section is always a list and we created a list of lists instead of a plain list
  884d4ba9
Aug 12, 2016
- Update Wien2kParser.scala · 37fe04f3
  Daria M. Tomecka authored 8 years ago
  
  37fe04f3
- wien2k: added in1 and in2 parsers · 8ed2446a
  Daria Tomecka authored 8 years ago
  
  8ed2446a
- Replace Wien2kParser.scala · 41b6882e
  Daria M. Tomecka authored 8 years ago
  
  41b6882e
- wien2k: updates and parsing charge distances between two interations · 18e0afb0
  Daria Tomecka authored 8 years ago
  
  18e0afb0
Aug 11, 2016
- wien2k: parse in2c input file · 90c94f2a
  Daria Tomecka authored 8 years ago
  
  90c94f2a
Aug 10, 2016
- wien2k: parse in1c input file (rkmax, wf-switch) · b80890c3
  Daria Tomecka authored 8 years ago
  
  b80890c3
- wien2k: parsing in0 input file · f22d7a81
  Daria Tomecka authored 8 years ago
  
  f22d7a81
- wien2k: add number of k-points and in0 input file · 60a2a47f
  Daria Tomecka authored 8 years ago
  
  60a2a47f
Aug 09, 2016
- wien2k: parsing total interstitial charge · 222fac77
  Daria Tomecka authored 8 years ago
  
  222fac77
- wien2k: parsing total difference charge density for atom xx between last 2 iterations · b00eabc3
  Daria Tomecka authored 8 years ago
  
  b00eabc3
- wien2k: parsing forces on atoms (in the global coordinate system of the unit cell) · 48df59ca
  Daria Tomecka authored 8 years ago
  
  48df59ca

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