Commits · dec0914b2975b4c523ddf5e0d1827c5ba184bed2 · nomad-lab / nomad-meta-info

13 Feb, 2017 11 commits
- fixing public, starting moving of inline allowed values to values attribute · dec0914b
  Mohamed, Fawzi Roberto (fawzi) authored Feb 13, 2017
  
  dec0914b
- indent fixes · 4da777af
  Mohamed, Fawzi Roberto (fawzi) authored Feb 13, 2017
  
  4da777af
- Added local_rotations. · 48116474
  Micael Oliveira authored Jan 23, 2017 and Mohamed, Fawzi Roberto (fawzi) committed Feb 13, 2017
  
  48116474
- Clarified the meaning of number_of_atoms and atom_positions for the case of alloys. · 533e68b4
  Micael Oliveira authored Jan 23, 2017 and Mohamed, Fawzi Roberto (fawzi) committed Feb 13, 2017
  
  533e68b4
- Added number_of_symmetry_operations, reduced_symmetry_matrices,... · d3c3b9e9
  Micael Oliveira authored Jan 23, 2017 and Mohamed, Fawzi Roberto (fawzi) committed Feb 13, 2017
```
Added number_of_symmetry_operations, reduced_symmetry_matrices, reduced_symmetry_translations, and time_reversal_symmetry.
```
  d3c3b9e9
- Added symmorphic · 86578424
  Micael Oliveira authored Jan 20, 2017 and Mohamed, Fawzi Roberto (fawzi) committed Feb 13, 2017
  
  86578424
- Supername for embedded_system should be configuration_core. · a3ad5789
  Micael Oliveira authored Jan 20, 2017 and Mohamed, Fawzi Roberto (fawzi) committed Feb 13, 2017
  
  a3ad5789
- Added embedded_system. · 5efcd169
  Micael Oliveira authored Jan 20, 2017 and Mohamed, Fawzi Roberto (fawzi) committed Feb 13, 2017
  
  5efcd169
- Keeping the list in alphabetical order. · 3b73c5aa
  Micael Oliveira authored Jan 20, 2017 and Mohamed, Fawzi Roberto (fawzi) committed Feb 13, 2017
  
  3b73c5aa
- Renamed simulation_cell to lattice_vectors. · 777923f7
  Micael Oliveira authored Jan 20, 2017 and Mohamed, Fawzi Roberto (fawzi) committed Feb 13, 2017
  
  777923f7
- removing stats from wrong place (for real) · 5d2ea14a
  Mohamed, Fawzi Roberto (fawzi) authored Feb 06, 2017
  
  5d2ea14a
06 Feb, 2017 2 commits
- move stats meta to the right place · 8e07252c
  Mohamed, Fawzi Roberto (fawzi) authored Feb 06, 2017
  
  8e07252c
- adding stats · 02ee33fb
  Mohamed, Fawzi Roberto (fawzi) authored Dec 05, 2016
  
  02ee33fb
27 Jan, 2017 1 commit
- FHI-aims: fixing description for division parameter · 99dbf424
  Mohamed, Fawzi Roberto (fawzi) authored Jan 27, 2017
  
  99dbf424
26 Jan, 2017 5 commits
- corrected typo · 4698979f
  Hagen-Henrik Kowalski authored Jan 26, 2017
  
  4698979f
- corrected typo · 442ced76
  Hagen-Henrik Kowalski authored Jan 26, 2017
  
  442ced76
- corrected typo · d7b2cd6b
  Hagen-Henrik Kowalski authored Jan 26, 2017
  
  d7b2cd6b
- added x_qhp_formula to quasi-harmonic meta data · 9b734521
  Hagen-Henrik Kowalski authored Jan 26, 2017
  
  9b734521
- metadata for girds · 67e67d10
  Mohamed, Fawzi Roberto (fawzi) authored Jan 20, 2017
  
  67e67d10
25 Jan, 2017 1 commit
- corrected typo · 04cfb022
  Hagen-Henrik Kowalski authored Jan 25, 2017
  
  04cfb022
24 Jan, 2017 7 commits
- fixed bug with muffin tin · f8af30c2
  Pardini, Lorenzo (lopa) authored Jan 24, 2017
  
  f8af30c2
- Adding Fleur's program_basis_set_type to valid values · 670cbfba
  Daria Tomecka authored Jan 24, 2017
  
  670cbfba
- fixing public meta info · fd509343
  Daria Tomecka authored Jan 24, 2017
  
  fd509343
- Springer classification (two) lists included in metadata as values · 539948fb
  Daria Tomecka authored Jan 24, 2017
  
  539948fb
- Add atomic_valence_s_orbital and atomic_valence_p_orbital. · dc26f44c
  Angelo Ziletti authored Jan 24, 2017
  
  dc26f44c
- fixing orca meta info (positions in m, duplicated energy_total_scf · 8754b869
  Mohamed, Fawzi Roberto (fawzi) authored Jan 24, 2017
  
  8754b869
- update fleur metainfo · eb432f68
  Daria Tomecka authored Jan 24, 2017
  
  eb432f68
23 Jan, 2017 5 commits
- added section_calculation_to_calculation_refs · 3ae86c16
  Hagen-Henrik Kowalski authored Jan 23, 2017
  
  3ae86c16
- Added section_calculation_to_folder_refs · 9f963c05
  Hagen-Henrik Kowalski authored Jan 23, 2017
  
  9f963c05
- changed name of quasi harmonic meta data · a9c950bf
  Hagen-Henrik Kowalski authored Jan 23, 2017
  
  a9c950bf
- added meta info on quasi-harmonic properties · 4548495e
  Hagen-Henrik Kowalski authored Jan 23, 2017
  
  4548495e
- Added missing `atomic_collection_name` and fixed some descriptions... · a94119a4
  Benjamin Regler authored Jan 23, 2017
```
Added missing `atomic_collection_name` and fixed some descriptions (`atomic_data.nomadmetainfo.json`)
```
  a94119a4
20 Jan, 2017 1 commit
- fixed small bug with muffin tin · 0dcd2bbf
  Pardini, Lorenzo (lopa) authored Jan 20, 2017
  
  0dcd2bbf
19 Jan, 2017 4 commits
- ORCA: timings should be part of section_single_configuration_calculation, not... · 441fcd1e
  Micael Oliveira authored Jan 19, 2017
```
ORCA: timings should be part of section_single_configuration_calculation, not section_scf_iteration.
```
  441fcd1e
- added bandstrcure_kind for exciting · fca6e2e0
  Pardini, Lorenzo (lopa) authored Jan 19, 2017
  
  fca6e2e0
- ORCA: fixed a couple of problems and added meta infor for excited states. · 7be98e69
  Micael Oliveira authored Jan 19, 2017
  
  7be98e69
- Added metadata for excited states. · fe811a33
  Micael Oliveira authored Jan 19, 2017
  
  fe811a33
17 Jan, 2017 1 commit
- added metadata for bandstructure · 4407d4b0
  Pardini, Lorenzo (lopa) authored Jan 17, 2017
  
  4407d4b0
16 Jan, 2017 1 commit
- Added total energy per atom. · d1e1e10b
  Bieniek, Bjoern (biebj) authored Jan 16, 2017
  
  d1e1e10b
13 Jan, 2017 1 commit
- normalize public.nomadmetainfo.json · 6c70ed9b
  Mohamed, Fawzi Roberto (fawzi) authored Jan 13, 2017
  
  6c70ed9b