Commits · 7dfde3b02016ffdf4b7955e1567333e51e4e2bcf · Georgi Krastev / nomad-meta-info · GitLab

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26 Sep, 2016 3 commits
- Turbomole: modified turbomole-meta regarding embedding scheme · 7dfde3b0
  Aliaksei Mazheika authored Sep 26, 2016
  
  7dfde3b0
- Fixed issue with duplicate name. · 7bb968a3
  Lauri Himanen authored Sep 26, 2016
  
  7bb968a3
- Added new section for XC information to NWChem. · 7ca32d0d
  Lauri Himanen authored Sep 26, 2016
  
  7ca32d0d
23 Sep, 2016 4 commits
- fleur: errata - section_XC · 9f33bd5b
  Daria Tomecka authored Sep 23, 2016
  
  9f33bd5b
- Turbomole: turbomole_geometry_optimization_converged added · 5c3fc2d7
  Aliaksei Mazheika authored Sep 23, 2016
  
  5c3fc2d7
- wien2k: errata - section_XC · 7631c904
  Daria Tomecka authored Sep 23, 2016
  
  7631c904
- fleur: update metainfo - k-points · ecba10ed
  Daria Tomecka authored Sep 23, 2016
  
  ecba10ed
22 Sep, 2016 10 commits
- added some shape=[] so it looks consistent · 1f58146b
  Mikkel Strange authored Sep 22, 2016
  
  1f58146b
- more x_gpaw · b4858248
  Mikkel Strange authored Sep 22, 2016
  
  b4858248
- spelling · 76f3a11a
  Mikkel Strange authored Sep 22, 2016
  
  76f3a11a
- x_gpaw stuff · feae9b63
  Mikkel Strange authored Sep 22, 2016
  
  feae9b63
- Add simple parser geometry optimization variables - try02 · db293092
  Alarcon Villaseca, Sebastian (sebas81) authored Sep 22, 2016
  
  db293092
- fhi_aims -> x_fhi_aims · 64128bc1
  Mohamed, Fawzi Roberto (fawzi) authored Sep 22, 2016
  
  64128bc1
- make shape explicit · 93d3a661
  Mohamed, Fawzi Roberto (fawzi) authored Jun 17, 2016
  
  93d3a661
- Abinit: added missing "repeats" keywords to some meta-data. · a210ab67
  micaeljtoliveira authored Sep 22, 2016
  
  a210ab67
- fleur: remove typo · 95903766
  Daria Tomecka authored Sep 22, 2016
  
  95903766
- fleur: update and remove duplicate metainfo · 5f0285e6
  Daria Tomecka authored Sep 22, 2016
  
  5f0285e6
21 Sep, 2016 1 commit
- fleur: insert missing metainfo · 8ddd2206
  Daria Tomecka authored Sep 22, 2016
  
  8ddd2206
20 Sep, 2016 2 commits
- Updated Abinit meta-info. · 43e4078c
  micaeljtoliveira authored Sep 20, 2016
  
  43e4078c
- Updated Abinit meta-info. · eb885ed2
  micaeljtoliveira authored Sep 18, 2016
  
  eb885ed2
19 Sep, 2016 4 commits
- Turbomole: added eigenvalues_values and eigenvalues_occupation · c9c9ffa7
  Aliaksei Mazheika authored Sep 19, 2016
  
  c9c9ffa7
- clean up some unused metadata and add lots of autogenerated siesta data · 4ac2a128
  Ask Hjorth Larsen authored Sep 16, 2016
  
  4ac2a128
- temp var for gulp pbc · 49ae6273
  Ask Hjorth Larsen authored Sep 16, 2016
  
  49ae6273
- Fixed issues with crystal metainfo. · a95faea0
  Lauri Himanen authored Sep 19, 2016
  
  a95faea0
16 Sep, 2016 2 commits
- fleur: adding missing meta-info: smearing_kind, smearing_width... · c1e50e09
  Daria Tomecka authored Sep 17, 2016
  
  c1e50e09
- atk · 2481d9fb
  Mikkel Strange authored Sep 16, 2016
  
  2481d9fb
15 Sep, 2016 8 commits
- fixing dos_fermi_energy · 2e3e0f0d
  Mohamed, Fawzi Roberto (fawzi) authored Sep 16, 2016
  
  2e3e0f0d
- fleur: adding exchange-potentials · b9ef6e8d
  Daria Tomecka authored Sep 16, 2016
  
  b9ef6e8d
- imporove dos and projected dos · 24fae045
  Mohamed, Fawzi Roberto (fawzi) authored Sep 15, 2016
  
  24fae045
- Cleaned out the NWChem metas (unnecessary overlap with commmon metas. · 1c4d1db0
  Lauri Himanen authored Sep 15, 2016
  
  1c4d1db0
- adding missing metainfo · b83279bb
  Martina Stella authored Sep 15, 2016
  
  b83279bb
- Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/nomad-meta-info · c5212ae0
  Martina Stella authored Sep 15, 2016
  
  c5212ae0
- new metainfo · 138c8829
  Martina Stella authored Sep 15, 2016
  
  138c8829
- NWChem MD metainfos added. · 4986c4e8
  Lauri Himanen authored Sep 15, 2016
  
  4986c4e8
14 Sep, 2016 6 commits
- Turbomole: added atomic_force_raw and smearing · fa839aeb
  Aliaksei Mazheika authored Sep 14, 2016
  
  fa839aeb
- Merge branch 'temp' · c0fb87bc
  Rosendo Valero Montero authored Sep 14, 2016
  
  c0fb87bc
- First version of Gamess metadata · 32ffb3ad
  Rosendo Valero Montero authored Sep 14, 2016
  
  32ffb3ad
- Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/nomad-meta-info · ec55bcf8
  Martina Stella authored Sep 14, 2016
  
  ec55bcf8
- adding missing metainfo for periodic_boundary · dcb12fe3
  Martina Stella authored Sep 14, 2016
  
  dcb12fe3
- Add mp2 and matrix driven CI methods ccsd ccsd(t) · fdf02c91
  Alarcon Villaseca, Sebastian (sebas81) authored Sep 14, 2016
  
  fdf02c91