Commits · 074c4a955cf6a07489102f77695b4924d73d23e4 · Georgi Krastev / nomad-meta-info

13 Jan, 2017 2 commits
- correction - new classification metadata · 074c4a95
  Daria Tomecka authored Jan 13, 2017
  
  074c4a95
- add new metadata for springer classification · 33eb8f0a
  Daria Tomecka authored Jan 12, 2017
  
  33eb8f0a
12 Jan, 2017 1 commit

atomic_data: Remove duplicates, i.e,... · b767dc96

Benjamin Regler authored Jan 12, 2017

atomic_data: Remove duplicates, i.e, `atomic_highest_occupied_molecular_orbital_energy` and `atomic_lowest_unoccupied_molecular_orbital_energy`

b767dc96

11 Jan, 2017 2 commits

atomic_data: Term symbol must be an atomic property method, otherwise only one... · 8bc3d145
Sommerregen authored Jan 11, 2017
```
atomic_data: Term symbol must be an atomic property method, otherwise only one (total) angular momentum quantum number is allowed
```
8bc3d145

Pretty print `atomic_data.nomadmetainfo.json` and renamed... · 64b712cc

Sommerregen authored Jan 11, 2017

Pretty print `atomic_data.nomadmetainfo.json` and renamed `section_atomic_property_collection` to `section_atomic_data_collection`

64b712cc

10 Jan, 2017 3 commits
- remove common dependency · 5184a3e0
  Mohamed, Fawzi Roberto (fawzi) authored Dec 15, 2016
  
  5184a3e0
- Added section_system_to_system_ref · e681c697
  Hagen-Henrik Kowalski authored Jan 10, 2017
```
in analogy to section calculation_to_calculation_ref
Changed free energy from per unit cell to per atom
```
  e681c697
- New metadata for LASSO. Add shortname attribute. · 91e45ebc
  Angelo Ziletti authored Jan 10, 2017
  
  91e45ebc
06 Jan, 2017 1 commit
- added spin treatment · 853ff81b
  Pardini, Lorenzo (lopa) authored Jan 06, 2017
  
  853ff81b
05 Jan, 2017 1 commit
- added section spin · ce53508b
  Pardini, Lorenzo (lopa) authored Jan 05, 2017
  
  ce53508b
22 Dec, 2016 1 commit
- atom labels... · 6c8c83c7
  Pardini, Lorenzo (lopa) authored Dec 22, 2016
  
  6c8c83c7
21 Dec, 2016 2 commits
- fixed bug with muffin tin metadata · 64227a78
  Pardini, Lorenzo (lopa) authored Dec 21, 2016
  
  64227a78
- fixed the shape of the atom labels metatada · cc622e6e
  Pardini, Lorenzo (lopa) authored Dec 21, 2016
  
  cc622e6e
19 Dec, 2016 1 commit
- update meta info · 91e31423
  Gobre, Vivekanand (vigo) authored Dec 19, 2016
  
  91e31423
16 Dec, 2016 1 commit
- meta info for description · c99a30a9
  Gobre, Vivekanand (vigo) authored Dec 16, 2016
  
  c99a30a9
15 Dec, 2016 3 commits
- Added band_structure_kind, dos_kind, and reverted changes · 6184e0fe
  Hagen-Henrik Kowalski authored Dec 15, 2016
```
to calculation_method_kind
```
  6184e0fe
- Added reference phononic to calculation_method_kind also · cbba50bd
  Hagen-Henrik Kowalski authored Dec 15, 2016
```
extended description of section_k_band, band_energies, band_k_points,
band_segm_labels, section_dos, dos_values, and dos_energies to include
vibrational calculations
```
  cbba50bd
- update meta info · 682e2dcc
  Gobre, Vivekanand (vigo) authored Dec 15, 2016
  
  682e2dcc
13 Dec, 2016 1 commit
- update meta info · cfe8645e
  Gobre, Vivekanand (vigo) authored Dec 13, 2016
  
  cfe8645e
09 Dec, 2016 1 commit
- Fixed `atom_forces_*` descriptions · 36b28853
  Sommerregen authored Dec 09, 2016
  
  36b28853
07 Dec, 2016 4 commits
- update meta info "atomic_property_to_method_ref" · f0aae221
  Gobre, Vivekanand (vigo) authored Dec 07, 2016
  
  f0aae221
- Merge branch 'feature/metadata-descriptions' · 0c1e4696
  Sommerregen authored Dec 07, 2016
  
  0c1e4696
- Merge branch 'master' of https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info... · e6328068
  Sommerregen authored Dec 07, 2016
```
Merge branch 'master' of https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info into feature/metadata-descriptions
```
  e6328068
- Added corrected metadata descriptions A-M (revised by Chris and updated by Benny) · 5a03f523
  Sommerregen authored Dec 07, 2016
  
  5a03f523
02 Dec, 2016 1 commit
- Added metainfo file for BigDFT. · 773f50ee
  Lauri Himanen authored Dec 02, 2016
  
  773f50ee
29 Nov, 2016 4 commits
- fixing atomic_data and all · d6799b99
  Gobre, Vivekanand (vigo) authored Nov 29, 2016
  
  d6799b99
- meta update · 4026e08f
  Gobre, Vivekanand (vigo) authored Nov 26, 2016
  
  4026e08f
- Add section x_orca_section_functionals · 7e3d6b2c
  Alarcon Villaseca, Sebastian (sebas81) authored Nov 29, 2016
  
  7e3d6b2c
- Checking XC functional type · 3207ff95
  Alarcon Villaseca, Sebastian (sebas81) authored Nov 29, 2016
  
  3207ff95
25 Nov, 2016 2 commits
- atomic_properties -> atomic_data · d8daefe5
  Gobre, Vivekanand (vigo) authored Nov 25, 2016
  
  d8daefe5
- Add XC_functional_name to the metadata · 94af7a3b
  Alarcon Villaseca, Sebastian (sebas81) authored Nov 25, 2016
  
  94af7a3b
23 Nov, 2016 1 commit
- Corrected metadata descriptions (@Bryan) · 87fbb3ae
  Sommerregen authored Nov 23, 2016
  
  87fbb3ae
16 Nov, 2016 2 commits
- added x_elk_section_atoms_group · defeb5e6
  Pardini, Lorenzo (lopa) authored Nov 16, 2016
  
  defeb5e6
- Revised newly added metadata (thermodynamic properties) · df23f778
  Sommerregen authored Nov 16, 2016
  
  df23f778
15 Nov, 2016 1 commit
- Change meta info name for scf total energy · af5b3070
  Alarcon Villaseca, Sebastian (sebas81) authored Nov 15, 2016
  
  af5b3070
14 Nov, 2016 5 commits
- Pretty print · e58df884
  Sommerregen authored Nov 14, 2016
  
  e58df884
- Merge branch 'master' of https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info... · f5864a75
  Sommerregen authored Nov 14, 2016
```
Merge branch 'master' of https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info into feature/metadata-descriptions
```
  f5864a75
- Metadata overhaul (A - M) @Zhong-Kang · 9bbc41c0
  Sommerregen authored Nov 14, 2016
  
  9bbc41c0
- Fixed broken link · 4602d744
  Sommerregen authored Nov 14, 2016
  
  4602d744
- FPLO: fix typo in autogenerated metainfo · 1e2c8815
  Henning Glawe authored Nov 11, 2016
  
  1e2c8815