Commits · 0e0a16e93522b6262fdb2084fbdab19de3b0e6fe · nomad-lab / nomad-meta-info · GitLab

19 Oct, 2016 1 commit
- FPLO: temporary for extracting E_Fermi from iteration · 0e0a16e9
  Henning Glawe authored Oct 19, 2016
  
  0e0a16e9
18 Oct, 2016 2 commits
- FPLO: reformat curlies to standard used in common · 41f6e4e2
  Henning Glawe authored Oct 18, 2016
  
  41f6e4e2
- common: define single-particle energy reference points also for scf_iteration · 261db6a9
  Henning Glawe authored Oct 18, 2016
  
  261db6a9
17 Oct, 2016 3 commits
- fplo: finalize LDA+U metaInfo · fff55cb0
  Henning Glawe authored Oct 17, 2016
  
  fff55cb0
- Add HF method · 9df002c4
  Alarcon Villaseca, Sebastian (sebas81) authored Oct 17, 2016
  
  9df002c4
- Add energy_total · d54b3f05
  Alarcon Villaseca, Sebastian (sebas81) authored Oct 17, 2016
  
  d54b3f05
16 Oct, 2016 2 commits
- adding orca and fplo to all · fb025d7e
  Alarcon Villaseca, Sebastian (sebas81) authored Oct 16, 2016
  
  fb025d7e
- fixing orca meta info · ed0e6e0b
  Alarcon Villaseca, Sebastian (sebas81) authored Oct 16, 2016
  
  ed0e6e0b
15 Oct, 2016 7 commits
- FPLO: use 'subshell' instead of 'state', as U is applied per-(n,l), not per-m · e8880cf2
  Henning Glawe authored Oct 15, 2016
  
  e8880cf2
- FPLO: namespace dftPu for everything related to DFT+U · d84a667a
  Henning Glawe authored Oct 15, 2016
  
  d84a667a
- FPLO: temporaries for per site extraction of LSDA+U parameters · 68ed8028
  Henning Glawe authored Oct 15, 2016
  
  68ed8028
- FPLO: temporaries for per species/state extraction of LSDA+U parameters · c221863a
  Henning Glawe authored Oct 15, 2016
  
  c221863a
- adding normalize dos · 957fec99
  Mohamed, Fawzi Roberto (fawzi) authored Oct 15, 2016
  
  957fec99
- change name of flag for make it cler that it refers to the normalized k_band · cf7506f5
  Mohamed, Fawzi Roberto (fawzi) authored Oct 15, 2016
  
  cf7506f5
- normalizing public, flag for normalized path · 67507a2b
  Mohamed, Fawzi Roberto (fawzi) authored Oct 15, 2016
  
  67507a2b
14 Oct, 2016 7 commits
- Added input metas and removed unnecessary ones. · 50dfb95a
  Lauri Himanen authored Oct 14, 2016
  
  50dfb95a
- fix typo · 35d271f3
  Mohamed, Fawzi Roberto (fawzi) authored Oct 14, 2016
  
  35d271f3
- normalized band structure data · 82d8d4e9
  Mohamed, Fawzi Roberto (fawzi) authored Oct 14, 2016
  
  82d8d4e9
- FPLO: LSDA+U projection/functional · 69a1932e
  Henning Glawe authored Oct 14, 2016
  
  69a1932e
- FPLO: metaInfo for code-specific notation of XC functional · c2231bf1
  Henning Glawe authored Oct 14, 2016
  
  c2231bf1
- fplo: temporary for extracting relativity_method · 9cd8758b
  Henning Glawe authored Oct 14, 2016
  
  9cd8758b
- fplo: add x_fplo_structure_type · 772ba47b
  Henning Glawe authored Oct 14, 2016
  
  772ba47b
13 Oct, 2016 3 commits
- more molcas metainfo · 67a1f9ca
  Ask Hjorth Larsen authored Oct 14, 2016
  
  67a1f9ca
- FPLO: permanent metainfo for remaining stuff from atom position table · b13b1e4b
  Henning Glawe authored Oct 13, 2016
  
  b13b1e4b
- fplo: temporaries for parsing atom positions · e20c2ef4
  Henning Glawe authored Oct 13, 2016
  
  e20c2ef4
12 Oct, 2016 7 commits
- metadata for molcas method and frequency stuff · b11b8715
  Ask Hjorth Larsen authored Oct 12, 2016
  
  b11b8715
- fplo: add temporaries for extraction of direct and reciprocal cell vectors · 5a4c43b0
  Henning Glawe authored Oct 12, 2016
  
  5a4c43b0
- fplo: add metaInfo for reciprocal cell vecs · de74bce0
  Henning Glawe authored Oct 12, 2016
  
  de74bce0
- fplo: add temporary for run hosts · 66da7c6d
  Henning Glawe authored Oct 12, 2016
  
  66da7c6d
- FPLO: add compile opts metaInfo · ac98d18b
  Henning Glawe authored Oct 12, 2016
  
  ac98d18b
- fplo: code-specific 'program sub version' · 5a34ed78
  Henning Glawe authored Oct 12, 2016
  
  5a34ed78
- add separate file for fplo parsing temporaries · a0a0beb8
  Henning Glawe authored Oct 12, 2016
  
  a0a0beb8
11 Oct, 2016 3 commits
- fplo: start metainfo development · 67899c80
  Henning Glawe authored Oct 11, 2016
  
  67899c80
- Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/nomad-meta-info · e353342e
  Rosendo Valero Montero authored Oct 11, 2016
  
  e353342e
- Gamess metadata for XC functional added · 5d8c1b82
  Rosendo Valero Montero authored Oct 11, 2016
  
  5d8c1b82
10 Oct, 2016 2 commits
- metainfo file for molcas · 1a28c84a
  Ask Hjorth Larsen authored Oct 06, 2016
  
  1a28c84a
- metadata for gulp · 8568548c
  Ask Hjorth Larsen authored Oct 10, 2016
  
  8568548c
07 Oct, 2016 2 commits
- metainfo for gulp · 49a28c29
  Ask Hjorth Larsen authored Oct 06, 2016
  
  49a28c29
- checking meta data type · f8ea4972
  Sebastian Alarcon Villaseca authored Oct 07, 2016
  
  f8ea4972
06 Oct, 2016 1 commit
- Updated metadata · 31fea14d
  Rosendo Valero Montero authored Oct 06, 2016
  
  31fea14d