Commits · a9a95ab15349ae9e58cc52fea54926b23c01d1da · nomad-lab / parser-wien2k

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
30 Aug, 2016 1 commit
- Update .gitlab-ci.yml · 743ba8f9
  Daria M. Tomecka authored Aug 30, 2016
  
  743ba8f9
27 Aug, 2016 1 commit
- wien2k: add XC-functionals map · e9fe263f
  Daria Tomecka authored Aug 28, 2016
  
  e9fe263f
25 Aug, 2016 1 commit
- wien2k: update smearing_width and smearing_kind · 551dbf65
  Daria Tomecka authored Aug 25, 2016
  
  551dbf65
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 2 commits
- wien2k: parse total charges in spheres (new (not mixed) from LAPW2+LCORE) · 6093eaeb
  Daria Tomecka authored Aug 17, 2016
  
  6093eaeb
- Update .gitlab-ci.yml; add allow to fail · 25b3f2b1
  Daria M. Tomecka authored Aug 17, 2016
  
  25b3f2b1
15 Aug, 2016 2 commits
- wien2k: fix parsing sequence · c0287a93
  Daria Tomecka authored Aug 15, 2016
  
  c0287a93
- fixing atom labels · 884d4ba9
  Mohamed, Fawzi Roberto (fawzi) authored Aug 15, 2016
```
content of a cached section is always a list and we created a list of lists
instead of a plain list
```
  884d4ba9
12 Aug, 2016 4 commits
- Update Wien2kParser.scala · 37fe04f3
  Daria M. Tomecka authored Aug 12, 2016
  
  37fe04f3
- wien2k: added in1 and in2 parsers · 8ed2446a
  Daria Tomecka authored Aug 12, 2016
  
  8ed2446a
- Replace Wien2kParser.scala · 41b6882e
  Daria M. Tomecka authored Aug 12, 2016
  
  41b6882e
- 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 3 commits
- wien2k: parse in1c input file (rkmax, wf-switch) · b80890c3
  Daria Tomecka authored Aug 10, 2016
  
  b80890c3
- wien2k: parsing in0 input file · f22d7a81
  Daria Tomecka authored Aug 10, 2016
  
  f22d7a81
- wien2k: add number of k-points and in0 input file · 60a2a47f
  Daria Tomecka authored Aug 10, 2016
  
  60a2a47f
09 Aug, 2016 4 commits
- wien2k: parsing total interstitial charge · 222fac77
  Daria Tomecka authored Aug 09, 2016
  
  222fac77
- wien2k: parsing total difference charge density for atom xx between last 2 iterations · b00eabc3
  Daria Tomecka authored Aug 09, 2016
  
  b00eabc3
- wien2k: parsing forces on atoms (in the global coordinate system of the unit cell) · 48df59ca
  Daria Tomecka authored Aug 09, 2016
  
  48df59ca
- wien2k: parsing forces on atoms in mRy/bohr (in the local (for each atom)... · b344fbf9
  Daria Tomecka authored Aug 09, 2016
```
wien2k: parsing forces on atoms in mRy/bohr (in the local (for each atom) cartesian coordinate system)
```
  b344fbf9
08 Aug, 2016 1 commit
- wien2k: parsing magnetic moments in the interstital region, inside the sphere... · 497c6ea2
  Daria Tomecka authored Aug 08, 2016
```
wien2k: parsing magnetic moments in the interstital region, inside the sphere and the total moment per cell
```
  497c6ea2
06 Aug, 2016 2 commits
- wien2k: parsing actual matrix size and resulting RKmax · 4442aa7f
  Daria Tomecka authored Aug 06, 2016
  
  4442aa7f
- wien2k: parsing energy gaps · 1996d426
  Daria Tomecka authored Aug 06, 2016
  
  1996d426
05 Aug, 2016 1 commit
- wien2k: parsing Fermi energy · c65364ab
  Daria Tomecka authored Aug 05, 2016
  
  c65364ab
04 Aug, 2016 1 commit
- wien2k: parsing total energies [Ry] · 81196f7e
  Daria Tomecka authored Aug 04, 2016
  
  81196f7e
02 Aug, 2016 3 commits
- wien2k: parsing lattics parameters in scf cycle · 144ebdc1
  Daria Tomecka authored Aug 02, 2016
  
  144ebdc1
- fix name of test file · f73b0a0d
  Mohamed, Fawzi Roberto (fawzi) authored Aug 02, 2016
  
  f73b0a0d
- wien2k: parsing from struct rmt, npt, r0, noneq.atoms · aae1c78e
  Daria Tomecka authored Aug 02, 2016
  
  aae1c78e
31 Jul, 2016 2 commits
- wien2k: parse unit cell parameters and angles · 1c17d713
  Daria Tomecka authored Aug 01, 2016
  
  1c17d713
- parse unit cell parameters and angles · 9bb88801
  Daria Tomecka authored Jul 31, 2016
  
  9bb88801
30 Jul, 2016 1 commit
- parsing calculation mode from struct · ac7512e0
  Daria Tomecka authored Jul 30, 2016
  
  ac7512e0
27 Jul, 2016 3 commits
- parsing atom positions from struct · e1d9f3cd
  Daria Tomecka authored Jul 27, 2016
  
  e1d9f3cd
- sub parser for struct file · 2f3cc139
  Daria Tomecka authored Jul 27, 2016
  
  2f3cc139
- parsing number of atoms · 6e0eca4f
  Mohamed, Fawzi Roberto (fawzi) authored Jul 27, 2016
  
  6e0eca4f