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/1254Resolve "Duplicated items in archive browser"2023-05-10T13:02:11ZMohammad NakhaeeResolve "Duplicated items in archive browser"Closes #1093Closes #1093Mohammad NakhaeeMohammad Nakhaeehttps://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/1252Include new BandGap in GW2023-05-05T08:22:23ZJose PizarroInclude new BandGap in GWPlease, @himanel1 @ladinesa @ndaelman (@jrudz , you can also check this out). This is part of the new `BandGap` definition @ndaelman did, and fixing the issue with the GW workflow.
This is mainly a fix, but I also took the change to reo...Please, @himanel1 @ladinesa @ndaelman (@jrudz , you can also check this out). This is part of the new `BandGap` definition @ndaelman did, and fixing the issue with the GW workflow.
This is mainly a fix, but I also took the change to reorganize a bit the `ResultsNormalizer` into abstraction (similar to `MethodNormalizer`). Can you please check this (**if possible to be merged before the reprocess**, i.e., by the end of the week) and give feedback? We can later extend changes to other `results.properties` sections.
There is a related minor PR in github: https://github.com/nomad-coe/electronic-parsers/pull/93
Closes #1459Jose PizarroJose Pizarrohttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1251Changes necessary for the (re)processing2023-07-08T10:02:56ZMarkus ScheidgenChanges necessary for the (re)processinghttps://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/1249Use modern stmp impl2023-05-02T07:18:17ZTheodore ChangUse modern stmp implTheodore ChangTheodore Changhttps://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/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/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/1244Resolve "Parsing tabular in the root level"2023-06-14T15:20:54ZAmir GolparvarResolve "Parsing tabular in the root level"Closes #1456
Reworking the tabular parser to have a better visual in both GUI and performance on the python side:
- [x] Allow each `data_file` quantity to populate multiple (sub)sections in `column`, `row` or `entry` mode separately,
...Closes #1456
Reworking the tabular parser to have a better visual in both GUI and performance on the python side:
- [x] Allow each `data_file` quantity to populate multiple (sub)sections in `column`, `row` or `entry` mode separately,
- [x] Allow parsing the quantities in the root level of the `TableData`
- [x] Remove the "root" mode. No longer necessary,
- [x] Unnecessary inheritance of the `TableData` class in the sub_sections under mixed mode,
- [x] Remove `target_sub_section` annotation,
- [x] Add the option to the entry mode to allow creating new entries out of individual (sub)sections,
- [x] Add a `ReferenceEditQuantity` field in the root level of the `TableData` to reference the freshly created entryAmir GolparvarAmir Golparvarhttps://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/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/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/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/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/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/1237Resolve "Dangling mongodb config volume"2023-04-24T02:25:43ZTheodore ChangResolve "Dangling mongodb config volume"Closes #1444Closes #1444Theodore ChangTheodore Changhttps://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 Chang