Commits · 79c523d3969a5b75d5d7b38691ed7e8409c8dd92 · nomad-lab / nomad-meta-info

04 Dec, 2017 4 commits
- 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
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
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 1 commit
- renamed several Turbomole-specific meta-data and fixed incorrect classifications · 0e48d360
  Ihrig, Arvid Conrad (ari) authored Oct 25, 2017
  
  0e48d360
13 Oct, 2017 1 commit
- removed unnecessary TM-specific basis set metadata · 06c658a8
  Ihrig, Arvid Conrad (ari) authored Oct 13, 2017
```
-latest parser version stores the relevant information in the common metadata
```
  06c658a8
12 Oct, 2017 3 commits
- added declaration for GW specific settings · a860a9c3
  Ihrig, Arvid Conrad (ari) authored Oct 12, 2017
  
  a860a9c3
- removed pseudo-meta data only used for temporary storage of atomic positions etc · c9474fc9
  Ihrig, Arvid Conrad (ari) authored Oct 09, 2017
  
  c9474fc9
- Turbomole-specific HF/DFT and GW eigenvalue sections are now children of section_eigenvalues · e6958b79
  Ihrig, Arvid Conrad (ari) authored Oct 06, 2017
```
-removed several no longer needed turbomole-specific sections for eigenvalue storage
```
  e6958b79
27 Sep, 2016 3 commits
- Turbomole: changed meta for eigenvalues, occupations, irrep · b8a04107
  Aliaksei Mazheika authored Sep 27, 2016
  
  b8a04107
- Turbomole: some data of section_scf_iteration were corrected · 9a3cb8b8
  Aliaksei Mazheika authored Sep 27, 2016
  
  9a3cb8b8
- turbomole -> x_turbomole · edcd45dd
  Mohamed, Fawzi Roberto (fawzi) authored Sep 27, 2016
  
  edcd45dd
26 Sep, 2016 1 commit
- Turbomole: modified turbomole-meta regarding embedding scheme · 7dfde3b0
  Aliaksei Mazheika authored Sep 26, 2016
  
  7dfde3b0
23 Sep, 2016 1 commit
- Turbomole: turbomole_geometry_optimization_converged added · 5c3fc2d7
  Aliaksei Mazheika authored Sep 23, 2016
  
  5c3fc2d7
19 Sep, 2016 1 commit
- Turbomole: added eigenvalues_values and eigenvalues_occupation · c9c9ffa7
  Aliaksei Mazheika authored Sep 19, 2016
  
  c9c9ffa7
14 Sep, 2016 1 commit
- Turbomole: added atomic_force_raw and smearing · fa839aeb
  Aliaksei Mazheika authored Sep 14, 2016
  
  fa839aeb
12 Sep, 2016 2 commits
- Turbomole: added XC_functional_name, electronic_structure_method,... · b822f0dd
  Aliaksei Mazheika authored Sep 12, 2016
```
Turbomole: added XC_functional_name, electronic_structure_method, energy_total, section_XC_functionals
```
  b822f0dd
- Turbomole: added XC_functional_name, electronic_structure_method,... · 0c8fc2f3
  Aliaksei Mazheika authored Sep 12, 2016
```
Turbomole: added XC_functional_name, electronic_structure_method, energy_total, section_XC_functionals
```
  0c8fc2f3
30 Aug, 2016 1 commit
- Turbomole: HF, MP2 and coupled-cluster energies · 02cd4f6b
  Aliaksei Mazheika authored Aug 30, 2016
  
  02cd4f6b
26 Jul, 2016 1 commit
- Turbomole: G0W0 was implemented · 77af0072
  Aliaksei Mazheika authored Jul 26, 2016
  
  77af0072
15 Jun, 2016 1 commit
- Added metadata for further controlIn parsing · 3a9a814d
  Chibani, Wael (wlc) authored Jun 15, 2016
  
  3a9a814d
14 Jun, 2016 1 commit
- Added metadata for the parsing of the controlIn file · e00b099c
  Chibani, Wael (wlc) authored Jun 14, 2016
  
  e00b099c
08 Jun, 2016 1 commit
- Metadata for the EV parsing · 7357c393
  Chibani, Wael (wlc) authored Jun 08, 2016
  
  7357c393
07 Jun, 2016 1 commit
- Metadata fixes · 8fc0a2a1
  Chibani, Wael (wlc) authored Jun 07, 2016
  
  8fc0a2a1
03 Jun, 2016 1 commit
- Started with the parsing of the eigenvalues and occupations of the eigenstates · 1abebd02
  Chibani, Wael (wlc) authored Jun 03, 2016
```
- still needs some work
```
  1abebd02
01 Jun, 2016 1 commit
- Renaming of some metadata to allow better/more systematic caching · 1c67996f
  Chibani, Wael (wlc) authored Jun 01, 2016
  
  1c67996f
31 May, 2016 2 commits
- Added the parsig for the QM cluster geometry · 7be20538
  Chibani, Wael (wlc) authored May 31, 2016
  
  7be20538
- Added the metadate needed for the parsing of the embedded unit cell · ace97135
  Chibani, Wael (wlc) authored May 31, 2016
  
  ace97135
27 May, 2016 2 commits
- Metadate for the embedding · 04956192
  Chibani, Wael (wlc) authored May 27, 2016
```
- started the parsing of the  embedding point charges settings
```
  04956192
- Added Metadata for the SCF parsing of the total energy components · 6ac1a182
  Chibani, Wael (wlc) authored May 27, 2016
  
  6ac1a182
20 May, 2016 2 commits
- Fixed a bug: · 1c0bc0ab
  Chibani, Wael (wlc) authored May 20, 2016
```
-Removed twice occuring metadata
```
  1c0bc0ab
- Added the metadata for the total energy components · cd6e0ae4
  Chibani, Wael (wlc) authored May 20, 2016
  
  cd6e0ae4
18 May, 2016 1 commit
- Add the relevant metadate for the build fix of thr Turbomole parser · 1fc35338
  Chibani, Wael (wlc) authored May 18, 2016
  
  1fc35338
17 May, 2016 2 commits
- web_public renames · ed889eb7
  Mohamed, Fawzi Roberto (fawzi) authored May 17, 2016
  
  ed889eb7
- fixing renames, basic changes · f3c880d3
  Mohamed, Fawzi Roberto (fawzi) authored May 17, 2016
  
  f3c880d3