Commits · 4ca19d262d3bc5d35433315e7be65b63f577f7f4 · Georgi Krastev / nomad-meta-info · GitLab

10 Sep, 2016 1 commit
- metainfo for xc · 4ca19d26
  Ask Hjorth Larsen authored Sep 07, 2016
  
  4ca19d26
09 Sep, 2016 1 commit
- Last version of metadata · 3609cd7c
  Rosendo Valero Montero authored Sep 09, 2016
  
  3609cd7c
08 Sep, 2016 3 commits
- Added XC information to NWChem metas. · 37805a62
  Lauri Himanen authored Sep 08, 2016
  
  37805a62
- fleur: initial parsing · 834f7489
  Daria Tomecka authored Sep 08, 2016
  
  834f7489
- first meta info for fleur · 844d33a8
  Daria Tomecka authored Sep 07, 2016
  
  844d33a8
07 Sep, 2016 6 commits
- QE: add non-temporary for charge extrapolation · eef90121
  Henning Glawe authored Sep 07, 2016
  
  eef90121
- QE: add temporary for BFGS history reset reason · 6724b1e0
  Henning Glawe authored Sep 07, 2016
  
  6724b1e0
- QE: add temporaries for updated k-point lists in VC-MD/-relax runs · cfd9663d
  Henning Glawe authored Sep 07, 2016
  
  cfd9663d
- QE: add temporaries for thresholds in vcsmd.f90 relax · 22d59fe7
  Henning Glawe authored Sep 07, 2016
  
  22d59fe7
- QE: add temporary for total energy in MD/relax · 8cd60374
  Henning Glawe authored Sep 07, 2016
  
  8cd60374
- QE: add some temporaries for vcsmd.f90 output · f3b1183e
  Henning Glawe authored Sep 07, 2016
  
  f3b1183e
06 Sep, 2016 7 commits
- QE: add metaInfo for cell mass in MD/relax simulations · 402ca32f
  Henning Glawe authored Sep 06, 2016
  
  402ca32f
- QE: fix namespace of md_steps · 950ecf5b
  Henning Glawe authored Sep 06, 2016
  
  950ecf5b
- QE: add temporary storage for (renormalized) starting charge in MD/relax · f5499ad7
  Henning Glawe authored Sep 06, 2016
  
  f5499ad7
- QE: move lattice parameter alat, number of bands and number of species from... · 0bd5a46c
  Henning Glawe authored Sep 06, 2016
```
QE: move lattice parameter alat, number of bands and number of species from section_run to section_system
```
  0bd5a46c
- QE: fix shape of per-site magnetization data · 8a572c72
  Henning Glawe authored Sep 06, 2016
  
  8a572c72
- QE: add temporary for accumulating multi-line warnings · c1852330
  Henning Glawe authored Sep 05, 2016
  
  c1852330
- Fleur: test · e8772b89
  Daria Tomecka authored Sep 06, 2016
  
  e8772b89
05 Sep, 2016 3 commits
- Fixed duplicate metainfo. · dcf551d6
  Lauri Himanen authored Sep 05, 2016
  
  dcf551d6
- Added the nwchem metafile to list of known files. · 0a08eafa
  Lauri Himanen authored Sep 05, 2016
  
  0a08eafa
- Added metainfos for NWChem. · 19e4aad5
  Lauri Himanen authored Sep 05, 2016
  
  19e4aad5
03 Sep, 2016 1 commit
- wien2k: parse density for atom xx at the nucleus (first radial mesh point) :RTO, :CHA, CHAxxx · a83def5b
  Daria Tomecka authored Sep 03, 2016
  
  a83def5b
02 Sep, 2016 4 commits
- QE: store temporaries for section_eigenvalues in section_single_configuration_calculation · b8394ac8
  Henning Glawe authored Sep 02, 2016
  
  b8394ac8
- QE: clone scf diagonalization metaInfo for non-scf bands diagonalization · 37dcb21b
  Henning Glawe authored Sep 02, 2016
  
  37dcb21b
- QE: create own section for diagonalization attempts in scf iteration · 3dcc23f8
  Henning Glawe authored Sep 02, 2016
  
  3dcc23f8
- QE: add metainfo seen in band structure calculations · 5693a962
  Henning Glawe authored Sep 02, 2016
  
  5693a962
01 Sep, 2016 2 commits
- added spin metadata · fb7e3090
  Pardini, Lorenzo (lopa) authored Sep 01, 2016
  
  fb7e3090
- QE: add 2 metaInfos for damped-md-relax end · 9911c9d3
  Henning Glawe authored Sep 01, 2016
  
  9911c9d3
31 Aug, 2016 5 commits
- QE: add temporary for projected damped-md-relax-velocity · 88539e0b
  Henning Glawe authored Aug 31, 2016
  
  88539e0b
- QE: set repeats=true on x_qe_sticks_old · 3ca16083
  Henning Glawe authored Aug 31, 2016
  
  3ca16083
- QE: add explicit temporary for units of atom positions · 4b0addde
  Henning Glawe authored Aug 31, 2016
  
  4b0addde
- Abinit: moved some meta-data to the autogenerated file · f7f34885
  Micael Oliveira authored Aug 31, 2016
  
  f7f34885
- Added Abinit specific meta-info. · 260c98f6
  Micael Oliveira authored Aug 29, 2016
  
  260c98f6
30 Aug, 2016 6 commits
- QE: add exx_fraction for refinement scf · a8aa6435
  Henning Glawe authored Aug 30, 2016
  
  a8aa6435
- QE: set repeats flag on warnings instead of giving a shape to it · 87ed6dac
  Henning Glawe authored Aug 30, 2016
  
  87ed6dac
- Remove duplicate definition of x_elk_section_xc · ffe28a9e
  ankit kariryaa authored Aug 30, 2016
  
  ffe28a9e
- fixed bug with xc functional · cb748616
  Pardini, Lorenzo (lopa) authored Aug 30, 2016
  
  cb748616
- changed metadata for fermi surface · f93b6a0f
  Pardini, Lorenzo (lopa) authored Aug 30, 2016
  
  f93b6a0f
- Turbomole: HF, MP2 and coupled-cluster energies · 02cd4f6b
  Aliaksei Mazheika authored Aug 30, 2016
  
  02cd4f6b
27 Aug, 2016 1 commit
- wien2k: add XC-functionals map · 37aed504
  Daria Tomecka authored Aug 27, 2016
  
  37aed504