Commits · f93b6a0fff8ea67e48bea973d714cbca1ab81a9d · nomad-lab / nomad-meta-info · GitLab

30 Aug, 2016 2 commits
- 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
25 Aug, 2016 1 commit
- wien2k: update smearing_width and smearing_kind · 9fdd6c1b
  Daria Tomecka authored Aug 25, 2016
  
  9fdd6c1b
24 Aug, 2016 1 commit
- added metainfo for forces · 9f53d25a
  Pardini, Lorenzo (lopa) authored Aug 24, 2016
  
  9f53d25a
23 Aug, 2016 1 commit
- added metadata fermi surface · 1722ffb8
  Pardini, Lorenzo (lopa) authored Aug 23, 2016
  
  1722ffb8
19 Aug, 2016 3 commits
- wien2k: parse numer of electrons · 868b5dad
  Daria Tomecka authored Aug 19, 2016
  
  868b5dad
- wien2k: fix double :GMA appearance · 0d1554a7
  Daria Tomecka authored Aug 19, 2016
  
  0d1554a7
- wien2k: add potential and charge cut-off · c7989be1
  Daria Tomecka authored Aug 19, 2016
  
  c7989be1
17 Aug, 2016 1 commit
- wien2k: add total charges in spheres (new (not mixed) from LAPW2+LCORE) · 16be1c80
  Daria Tomecka authored Aug 17, 2016
  
  16be1c80
12 Aug, 2016 6 commits
- QE: add more metaInfo for EXX calcs · 73ee179a
  Henning Glawe authored Aug 10, 2016
  
  73ee179a
- QE: add two flags seen in EXX calcs · 94671721
  Henning Glawe authored Aug 09, 2016
  
  94671721
- QE: add fock operator cutoff · 36614f7e
  Henning Glawe authored Aug 09, 2016
  
  36614f7e
- QE: add tmp for MD finite-system special case · ef461139
  Henning Glawe authored Aug 09, 2016
  
  ef461139
- QE: add tmp for MD charge checks · 86b76de6
  Henning Glawe authored Aug 09, 2016
  
  86b76de6
- wien2k: updates and parsing charge distance between last two iterations · e107a41d
  Daria Tomecka authored Aug 12, 2016
  
  e107a41d
11 Aug, 2016 3 commits
- fixing bugs · 7f0edd58
  Martina Stella authored Aug 11, 2016
  
  7f0edd58
- adding metainfo for units · 08aabbc3
  Martina Stella authored Aug 11, 2016
  
  08aabbc3
- wien2k: parse in1c input file · 20337450
  Daria Tomecka authored Aug 11, 2016
  
  20337450
10 Aug, 2016 5 commits
- wien2k: parse in1c input file (rkmax, wf-switch) · f756f124
  Daria Tomecka authored Aug 10, 2016
  
  f756f124
- wien2k: parsing in0 input file · 66835488
  Daria Tomecka authored Aug 10, 2016
  
  66835488
- Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/nomad-meta-info · c30869b3
  martina stella authored Aug 10, 2016
  
  c30869b3
- uptodate metainfo · 577e2002
  martina stella authored Aug 10, 2016
  
  577e2002
- wien2k: add number of k-points · d7643bc1
  Daria Tomecka authored Aug 10, 2016
  
  d7643bc1
09 Aug, 2016 16 commits
- Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/nomad-meta-info · 69a230c4
  martina stella authored Aug 09, 2016
  
  69a230c4
- fixing TS · 89f49286
  martina stella authored Aug 09, 2016
  
  89f49286
- wien2k: parsing total interstitial charge · aff3d1a8
  Daria Tomecka authored Aug 09, 2016
  
  aff3d1a8
- wien2k: total difference charge density for atom xx between last 2 iterations · a9bb3000
  Daria Tomecka authored Aug 09, 2016
  
  a9bb3000
- QE: tmp storage for lattice parameter a in CELL_PARAMETERS output · 41980554
  Henning Glawe authored Aug 09, 2016
  
  41980554
- QE: add tmp storage for new cell volume · 6e0f8c32
  Henning Glawe authored Aug 09, 2016
  
  6e0f8c32
- QE: add tmp for (optional) criteria for convergence of relax · cc333b90
  Henning Glawe authored Aug 09, 2016
  
  cc333b90
- QE: add tmp for enthalpy output (vc-relax) · d06b249b
  Henning Glawe authored Aug 09, 2016
  
  d06b249b
- QE: add tmp vars for relax · 7ed6e9f4
  Henning Glawe authored Aug 09, 2016
  
  7ed6e9f4
- QE: add tmp storage for 'fixed/free' flags on atomic positions · 767a0702
  Henning Glawe authored Aug 09, 2016
  
  767a0702
- QE: add tmp for wfc extrapolation · 323888f8
  Henning Glawe authored Aug 09, 2016
  
  323888f8
- QE: MD temporary for dynamic memory · 23efca8b
  Henning Glawe authored Aug 09, 2016
  
  23efca8b
- QE: more temporaries for MD parsing · 44041c00
  Henning Glawe authored Aug 09, 2016
  
  44041c00
- more QE temporaries for MD parsing · 5c690cbc
  Henning Glawe authored Aug 09, 2016
  
  5c690cbc
- QE: start metaInfo for MD · 603a9e68
  Henning Glawe authored Aug 08, 2016
  
  603a9e68
- wien2k: parsing force on atoms (in the global coordinate system of the unit cell) · 96c8d5c9
  Daria Tomecka authored Aug 09, 2016
  
  96c8d5c9