Commits · 041e98d6fce3e266053df1e0007e7828e486521e · nomad-lab / nomad-meta-info · GitLab

06 Aug, 2016 7 commits
- add QE metaInfo for absolute and total magnetization · 041e98d6
  Henning Glawe authored Aug 05, 2016
  
  041e98d6
- add metaInfo for e-field calcs · 7b6be082
  Henning Glawe authored Aug 05, 2016
  
  7b6be082
- metaInfo for starting density filename · d6277e89
  Henning Glawe authored Aug 05, 2016
  
  d6277e89
- add QE berry-phase electric field metaInfo · 239c17ea
  Henning Glawe authored Aug 04, 2016
  
  239c17ea
- metaInfo for dispersion force acting on atoms (QE) · 5184ef13
  Henning Glawe authored Aug 04, 2016
  
  5184ef13
- wien2k: parsing actual matrix size and resulting RKmax · c2497ee7
  Daria Tomecka authored Aug 06, 2016
  
  c2497ee7
- wien2k: parsing energy gaps · 72c8e4da
  Daria Tomecka authored Aug 06, 2016
  
  72c8e4da
05 Aug, 2016 1 commit
- wien2k: parsing Fermi energy · 3667ec2d
  Daria Tomecka authored Aug 05, 2016
  
  3667ec2d
04 Aug, 2016 8 commits
- metaInfo for text representation of smearing · 95b8015d
  Henning Glawe authored Aug 04, 2016
  
  95b8015d
- wien2k: parsing total energies [Ry] · fddc66d1
  Daria Tomecka authored Aug 04, 2016
  
  fddc66d1
- metaInfo for QE semi-empirical dispersion correction (DFT-D) · 7b1dc290
  Henning Glawe authored Aug 04, 2016
  
  7b1dc290
- metaInfo for spin-orbit and noncollinear spin · 44e1bbe1
  Henning Glawe authored Aug 04, 2016
  
  44e1bbe1
- add temporaries and finals for atomic starting magnetization · baecb265
  Henning Glawe authored Aug 04, 2016
  
  baecb265
- add metaInfo for QE charge/magnetization integration radii · 22d88a9b
  Henning Glawe authored Aug 04, 2016
  
  22d88a9b
- added scf iteration and final quantities · 652ecc50
  Pardini, Lorenzo (lopa) authored Aug 04, 2016
  
  652ecc50
- added lapwmax · 33777524
  Pardini, Lorenzo (lopa) authored Aug 04, 2016
  
  33777524
03 Aug, 2016 11 commits
- [qe] proper definition of possible supercell translation symmetries · 8111218c
  Henning Glawe authored Aug 03, 2016
  
  8111218c
- metaInfo for QE (seen in 4.1) PP wfc renormalization msgs · a4368d19
  Henning Glawe authored Aug 03, 2016
  
  a4368d19
- QE: internal function is c_bands, not cbands... · bed462d7
  Henning Glawe authored Aug 03, 2016
  
  bed462d7
- add metaInfo for QE warnings about unconvered eigenvalues in SCF iteration · 4ffd1658
  Henning Glawe authored Aug 03, 2016
  
  4ffd1658
- temporary and permanent storage for PAW integration dimensions · b7ab31bb
  Henning Glawe authored Aug 03, 2016
  
  b7ab31bb
- added lattice vectors · 61c492e1
  Pardini, Lorenzo (lopa) authored Aug 03, 2016
  
  61c492e1
- Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/nomad-meta-info · 626e0dcb
  Martina Stella authored Aug 03, 2016
  
  626e0dcb
- metainfo for TS · 2a3598e7
  Martina Stella authored Aug 03, 2016
  
  2a3598e7
- test · 4db72869
  Pardini, Lorenzo (lopa) authored Aug 03, 2016
  
  4db72869
- new metaInfo for cleaned-up QE profiling · 7618edb7
  Henning Glawe authored Aug 03, 2016
  
  7618edb7
- remove qe specific smearing name in favour of global smearing_kind · b963235f
  Henning Glawe authored Aug 02, 2016
  
  b963235f
02 Aug, 2016 3 commits
- adding elk meta info · 1ef47a4d
  Mohamed, Fawzi Roberto (fawzi) authored Aug 02, 2016
  
  1ef47a4d
- wien2k: parser updates · 401c3699
  Daria Tomecka authored Aug 02, 2016
  
  401c3699
- wien2k: parsing from struct rmt, npt, r0, noneq.atoms · fd587d83
  Daria Tomecka authored Aug 02, 2016
  
  fd587d83
01 Aug, 2016 2 commits
- new info · 52719f74
  Martina Stella authored Aug 01, 2016
  
  52719f74
- some minor changes · 2f1028e4
  Martina Stella authored Aug 01, 2016
  
  2f1028e4
31 Jul, 2016 5 commits
- wien2k: parse unit cell parameters and angles · 9e11d2ca
  Daria Tomecka authored Aug 01, 2016
  
  9e11d2ca
- added metainfo |G+k|max · f250dd31
  Pardini, Lorenzo (lopa) authored Jul 31, 2016
  
  f250dd31
- deleted duplicated metainfo · d14a058f
  Pardini, Lorenzo (lopa) authored Jul 31, 2016
  
  d14a058f
- added new metainfo for reciprocal lattice vectors · 563eed99
  Pardini, Lorenzo (lopa) authored Jul 31, 2016
  
  563eed99
- parsing calculation mode from struct · 817ee440
  Daria Tomecka authored Jul 31, 2016
  
  817ee440
29 Jul, 2016 3 commits
- Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/nomad-meta-info · f8c8195b
  Martina Stella authored Jul 29, 2016
  
  f8c8195b
- some geom rearrang · 06a1af5f
  Martina Stella authored Jul 29, 2016
  
  06a1af5f
- Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/nomad-meta-info · 1aad3814
  Adam Fekete authored Jul 29, 2016
  
  1aad3814