Commits · d4521b426af3f2c179440f79841bcc8064566aff · nomad-lab / nomad-meta-info · GitLab

06 Dec, 2017 6 commits
- Removing the forced dependency to repository specific metainfo in common. · d4521b42
  Berk Onat authored Dec 06, 2017
  
  d4521b42
- reordered repository meta-information, added info for previously missing ES-field mapping entries · 49a681c4
  Ihrig, Arvid Conrad (ari) authored Dec 06, 2017
  
  49a681c4
- renamed several metaInfo entries in the repository to match the ElasticSearch field mapping · 96c01684
  Ihrig, Arvid Conrad (ari) authored Dec 06, 2017
  
  96c01684
- moved Nomad Repository related metaInfo to a dedicated file · f28cdc7f
  Ihrig, Arvid Conrad (ari) authored Dec 06, 2017
```
-common has the new metaInfo file as a dependency
```
  f28cdc7f
- added information about vibrational analysis as Turbomole-specific meta-data · dc0f9849
  Ihrig, Arvid Conrad (ari) authored Nov 30, 2017
  
  dc0f9849
- reordered Turbomole metadata file · 73fecade
  Ihrig, Arvid Conrad (ari) authored Nov 29, 2017
  
  73fecade
04 Dec, 2017 11 commits
- Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/nomad-meta-info · e581ddb7
  Martina Stella authored Dec 04, 2017
  
  e581ddb7
- Added metainfos for vdW settings. · 6ca092a8
  Lauri Himanen authored Nov 27, 2017
  
  6ca092a8
- added metadata for zero-point vibrations correction · b537bc91
  Ihrig, Arvid Conrad (ari) authored Nov 22, 2017
  
  b537bc91
- normalized public metadata · d7dcd59d
  Ihrig, Arvid Conrad (ari) authored Nov 22, 2017
  
  d7dcd59d
- Turbomole: information about invoked subprogram · d032b357
  Ihrig, Arvid Conrad (ari) authored Nov 18, 2017
  
  d032b357
- Turbomole: added index for geometry optimization cycle · 709886d5
  Ihrig, Arvid Conrad (ari) authored Nov 18, 2017
  
  709886d5
- Turbomole: geometry-optimization related parameters · 79c523d3
  Ihrig, Arvid Conrad (ari) authored Nov 18, 2017
  
  79c523d3
- Turbomole: DFT-D3 version information added · dd178dda
  Ihrig, Arvid Conrad (ari) authored Nov 17, 2017
  
  dd178dda
- Turbomole: further cleanup of unused code-specific meta-data · 8a02cc16
  Ihrig, Arvid Conrad (ari) authored Nov 15, 2017
  
  8a02cc16
- Turbomole: removed custom force meta-data · 54e0eeaa
  Ihrig, Arvid Conrad (ari) authored Nov 15, 2017
  
  54e0eeaa
- fix code spec metainfo · 4a6bd767
  Martina Stella authored Dec 04, 2017
  
  4a6bd767
01 Dec, 2017 1 commit
- Addition of meta info data for GROMACS parser. · e274f3a4
  Berk Onat authored Dec 01, 2017
  
  e274f3a4
27 Nov, 2017 1 commit
- Added metainfos for vdW settings. · 116d65bd
  Lauri Himanen authored Nov 27, 2017
  
  116d65bd
22 Nov, 2017 2 commits
- added metadata for zero-point vibrations correction · 0f72b8d6
  Ihrig, Arvid Conrad (ari) authored Nov 22, 2017
  
  0f72b8d6
- normalized public metadata · c1660299
  Ihrig, Arvid Conrad (ari) authored Nov 22, 2017
  
  c1660299
18 Nov, 2017 3 commits
- Turbomole: information about invoked subprogram · 156798f1
  Ihrig, Arvid Conrad (ari) authored Nov 18, 2017
  
  156798f1
- Turbomole: added index for geometry optimization cycle · 6c8a57b3
  Ihrig, Arvid Conrad (ari) authored Nov 18, 2017
  
  6c8a57b3
- Turbomole: geometry-optimization related parameters · be40b715
  Ihrig, Arvid Conrad (ari) authored Nov 18, 2017
  
  be40b715
17 Nov, 2017 1 commit
- Turbomole: DFT-D3 version information added · 86ca64b2
  Ihrig, Arvid Conrad (ari) authored Nov 17, 2017
  
  86ca64b2
15 Nov, 2017 2 commits
- Turbomole: further cleanup of unused code-specific meta-data · 637d7304
  Ihrig, Arvid Conrad (ari) authored Nov 15, 2017
  
  637d7304
- Turbomole: removed custom force meta-data · 19424f59
  Ihrig, Arvid Conrad (ari) authored Nov 15, 2017
  
  19424f59
02 Nov, 2017 1 commit
- Turbomole: cleaned up PCEEEM embedding meta data · aa994db1
  Ihrig, Arvid Conrad (ari) authored Nov 02, 2017
  
  aa994db1
01 Nov, 2017 1 commit
- Turbomole specific meta-data for irreps · 377aec0b
  Ihrig, Arvid Conrad (ari) authored Nov 01, 2017
  
  377aec0b
31 Oct, 2017 1 commit
- Added information about the restarted quantities. · 9581e658
  Lauri Himanen authored Oct 31, 2017
  
  9581e658
27 Oct, 2017 3 commits
- edited Turbomole-specific SCF-meta data · 8943b891
  Ihrig, Arvid Conrad (ari) authored Oct 27, 2017
  
  8943b891
- removed Turbomole-specific variants of energies in public metadata · e8127898
  Ihrig, Arvid Conrad (ari) authored Oct 27, 2017
  
  e8127898
- removed Turbomole specific eigenvalue section, only kept irreducible representations · f8f48793
  Ihrig, Arvid Conrad (ari) authored Oct 27, 2017
  
  f8f48793
25 Oct, 2017 2 commits
- removed incorrect derived flag on energy_electrostatic_scf_iteration · a692361f
  Ihrig, Arvid Conrad (ari) authored Oct 25, 2017
  
  a692361f
- renamed several Turbomole-specific meta-data and fixed incorrect classifications · 0e48d360
  Ihrig, Arvid Conrad (ari) authored Oct 25, 2017
  
  0e48d360
24 Oct, 2017 2 commits
- added gw metadata in common · 92782787
  Pardini, Lorenzo (lopa) authored Oct 24, 2017
  
  92782787
- added allowed values for eigenvalues_kind · e50433c1
  Ihrig, Arvid Conrad (ari) authored Oct 24, 2017
  
  e50433c1
22 Oct, 2017 1 commit
- move code-specific xc functional settings to section_method · 718822f5
  Henning Glawe authored Oct 17, 2017
  
  718822f5
19 Oct, 2017 1 commit
- few gw metadata · 3c5ae503
  Pardini, Lorenzo (lopa) authored Oct 19, 2017
  
  3c5ae503
18 Oct, 2017 1 commit
- new gw metadata · 34083a8e
  Pardini, Lorenzo (lopa) authored Oct 18, 2017
  
  34083a8e