nomad-FAIR merge requestshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests2023-05-03T12:40:10Zhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1253Adding new pynxtolls after migration.2023-05-03T12:40:10ZRubel MozumderAdding new pynxtolls after migration.@sanbrock here is the PR that comes with github migration of pynxtools to NFDI project.@sanbrock here is the PR that comes with github migration of pynxtools to NFDI project.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1245Resolve "OverviewView.spec.js failed occasionally"2023-05-03T12:08:18ZMohammad NakhaeeResolve "OverviewView.spec.js failed occasionally"Closes #1458Closes #1458Mohammad NakhaeeMohammad Nakhaeehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1240Resolve "Weird rendering of RichText editor in non editable mode"2023-05-03T08:31:20ZMohammad NakhaeeResolve "Weird rendering of RichText editor in non editable mode"Closes #1414Closes #1414Mohammad NakhaeeMohammad Nakhaeehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1250Resolve "Make timestamp generation customisable"2023-05-03T05:51:28ZTheodore ChangResolve "Make timestamp generation customisable"Closes #1463Closes #1463Theodore ChangTheodore Changhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1242Resolve "Topology issues"2023-05-02T13:21:08ZLauri HimanenResolve "Topology issues"Closes #1427Closes #1427Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1066Changed entry_type and entry_name in Run normalizer for simulations2023-05-02T11:28:35ZJose PizarroChanged entry_type and entry_name in Run normalizer for simulationsCloses #1178Closes #1178Jose PizarroJose Pizarrohttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1248Resolve "Fallback to old archive versions"2023-05-02T11:00:11ZMarkus ScheidgenResolve "Fallback to old archive versions"Closes #1460Closes #1460https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1247Fixed javascript error on north page.2023-05-02T08:04:31ZMarkus ScheidgenFixed javascript error on north page.The staging mechanism introduced a regression that caused
the render of north tools to fail.
Changelog: FixedThe staging mechanism introduced a regression that caused
the render of north tools to fail.
Changelog: Fixedhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1249Use modern stmp impl2023-05-02T07:18:17ZTheodore ChangUse modern stmp implTheodore ChangTheodore Changhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1246Move jacob's ladder into metainfo2023-04-28T11:58:43ZNathan DaelmanMove jacob's ladder into metainfoStore a new quantity called `DFT.jacobs_ladder`, which usurps the role of `DFT.xc_functional_type`. The latter should be preserved for the GUI until after reprocessing.
Moreover, the actual value to be stored should match those shown in...Store a new quantity called `DFT.jacobs_ladder`, which usurps the role of `DFT.xc_functional_type`. The latter should be preserved for the GUI until after reprocessing.
Moreover, the actual value to be stored should match those shown in the GUI, i.e. LDA, GGA, Meta-GGA, Hyper-GGA, Hybrid. In the case of `GW.starting_point_type`, HF is preserved.
Closes #1461 and #1167Nathan DaelmanNathan Daelmanhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1243Resolve "File browser does not work"2023-04-27T13:48:27ZMohammad NakhaeeResolve "File browser does not work"Closes #1454Closes #1454Mohammad NakhaeeMohammad Nakhaeehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1206GW and BSE method normalizer2023-04-27T08:32:17ZJose PizarroGW and BSE method normalizerMethod normalization related with #1316.
Main changes:
- Added `ExcitedState` in results. Base class for results.method GW and BSE.
- Added method normalization for BSE and DFT+BSE, as well as generalizing GW and DFT+GW.
List of change...Method normalization related with #1316.
Main changes:
- Added `ExcitedState` in results. Base class for results.method GW and BSE.
- Added method normalization for BSE and DFT+BSE, as well as generalizing GW and DFT+GW.
List of changes:
- Grouping GW and BSE as much as possible into base classes with names `ExcitedState`. This will be further useful when parsing TDDFT calculations.
- `MethodNormalizer` has been changed: new defined abstract class for ElectronicMethod, with the method `to_simulation`. This populates `results.simulation.method` for each specific electronic technique we currently have (DFT, GW/BSE, Projection, DMFT).
- Included BSE FilterMenu for the GUI under GW. This contains both `BSE.type` and `BSE.solver` as well as DFT+BSE and DFT+GW+BSE[^1] metainfo (XC functionals, basis set names, GW Hedin type).
____
[^1]: Thought there is currently not this DFT+GW+BSE workflow being defined or parsed, this is in my TODO list. For now I kept it as a possibility in the metainfo, but will revisit it soon.Jose PizarroJose Pizarrohttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1241Resolve "Develop deployment fails to show files in the files tab"2023-04-27T07:46:30ZMohammad NakhaeeResolve "Develop deployment fails to show files in the files tab"Closes #1448Closes #1448Mohammad NakhaeeMohammad Nakhaeehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1234Updated plugin documentation and installation to the release.2023-04-25T19:46:11ZMarkus ScheidgenUpdated plugin documentation and installation to the release.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1239Fix farg in w2dynamics for m_context2023-04-25T10:19:47ZJose PizarroFix farg in w2dynamics for m_contexthttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1185Make bandgap from different sources searchable2023-04-25T06:47:55ZNathan DaelmanMake bandgap from different sources searchableAdd a bandgap section at the same level of DOS and band structure sections, reading in from both.
All bandgaps are made searchable via the GUI.
Closes #1182 and #1271Add a bandgap section at the same level of DOS and band structure sections, reading in from both.
All bandgaps are made searchable via the GUI.
Closes #1182 and #1271Nathan DaelmanNathan Daelmanhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1238Fix phonopy and lobster parser2023-04-24T14:47:32ZAlvin Noe LadinesFix phonopy and lobster parserFix band path generation in phonopy and provide support for file compression in lobsterFix band path generation in phonopy and provide support for file compression in lobsterAlvin Noe LadinesAlvin Noe Ladineshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1232Added implementation and tests for m_setdefault.2023-04-24T08:53:35ZLauri HimanenAdded implementation and tests for m_setdefault.Closes #1442Closes #1442Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1236Resolve "Retrieve dimensional quantities when `resolve_references=True` throws"2023-04-24T02:56:34ZTheodore ChangResolve "Retrieve dimensional quantities when `resolve_references=True` throws"Closes #1443Closes #1443Theodore ChangTheodore Changhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1237Resolve "Dangling mongodb config volume"2023-04-24T02:25:43ZTheodore ChangResolve "Dangling mongodb config volume"Closes #1444Closes #1444Theodore ChangTheodore Chang