Commits · 222fac77a3a4999a6e7f0b9d550c62f51b0b07c7 · nomad-lab / parser-wien2k

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
26 Jul, 2016 2 commits
- First version of the win2k parser · ee411a8c
  Mohamed, Fawzi Roberto (fawzi) authored Jul 26, 2016
  
  ee411a8c
- Add readme file · ef6f28f0
  Mohamed, Fawzi Roberto (fawzi) authored Jul 26, 2016
  
  ef6f28f0