Commits · 6007fb8dc88b225e42baaf9725867c9ed0caf257 · nomad-lab / parser-wien2k

Mar 19, 2020
- Added metainfo python code. · 02386cdf
  Markus Scheidgen authored 5 years ago
  
  02386cdf
Jan 04, 2019
- Adopting wien2k parser to NOMAD-FAIR · 45edbd90
  Popov, Igor (igop) authored 6 years ago
  
  45edbd90
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
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
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 27, 2016
- wien2k: add XC-functionals map · e9fe263f
  Daria Tomecka authored 8 years ago
  
  e9fe263f
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
Aug 15, 2016
- wien2k: fix parsing sequence · c0287a93
  Daria Tomecka authored 8 years ago
  
  c0287a93
Aug 12, 2016
- wien2k: added in1 and in2 parsers · 8ed2446a
  Daria Tomecka authored 8 years ago
  
  8ed2446a
- 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: 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
- wien2k: parsing forces on atoms in mRy/bohr (in the local (for each atom)... · b344fbf9
  Daria Tomecka authored 8 years ago
  
  wien2k: parsing forces on atoms in mRy/bohr (in the local (for each atom) cartesian coordinate system)
  b344fbf9
Aug 08, 2016
- wien2k: parsing magnetic moments in the interstital region, inside the sphere... · 497c6ea2
  Daria Tomecka authored 8 years ago
  
  wien2k: parsing magnetic moments in the interstital region, inside the sphere and the total moment per cell
  497c6ea2
Aug 06, 2016
- wien2k: parsing actual matrix size and resulting RKmax · 4442aa7f
  Daria Tomecka authored 8 years ago
  
  4442aa7f
- wien2k: parsing energy gaps · 1996d426
  Daria Tomecka authored 8 years ago
  
  1996d426
Aug 05, 2016
- wien2k: parsing Fermi energy · c65364ab
  Daria Tomecka authored 8 years ago
  
  c65364ab
Aug 04, 2016
- wien2k: parsing total energies [Ry] · 81196f7e
  Daria Tomecka authored 8 years ago
  
  81196f7e
Aug 02, 2016
- wien2k: parsing lattics parameters in scf cycle · 144ebdc1
  Daria Tomecka authored 8 years ago
  
  144ebdc1
Jul 27, 2016
- sub parser for struct file · 2f3cc139
  Daria Tomecka authored 8 years ago
  
  2f3cc139
- parsing number of atoms · 6e0eca4f
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  6e0eca4f