nomad-FAIR merge requestshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests2023-05-04T16:48:50Zhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1256Lowered the worker replicas to free resources for reprocessing.2023-05-04T16:48:50ZMarkus ScheidgenLowered the worker replicas to free resources for reprocessing.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1211Implement static nodes for workflow visualizer2023-05-03T12:47:53ZAlvin Noe LadinesImplement static nodes for workflow visualizerCloses #1420Closes #1420Alvin Noe LadinesAlvin Noe Ladineshttps://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/1177Added missing hdf5 documentation file.2023-04-25T08:21:03ZMarkus ScheidgenAdded missing hdf5 documentation file.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1182Fixed a copy and paste mistake in the docs.2023-04-25T08:21:03ZMarkus ScheidgenFixed a copy and paste mistake in the docs.https://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 Daelman