nomad-FAIR merge requestshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests2023-05-10T14:07:42Zhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1260Add pseudopotential section2023-05-10T14:07:42ZNathan DaelmanAdd pseudopotential sectionExtend the description of pseudopotentials by adding a dedicated subsection.
Preserve `pseudopotential_name` for parser compatibility.
Populate new section from the VASP parser.Extend the description of pseudopotentials by adding a dedicated subsection.
Preserve `pseudopotential_name` for parser compatibility.
Populate new section from the VASP parser.Nathan DaelmanNathan Daelmanhttps://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/1227Resolve "Polymorphy in Archive queries"2023-05-09T12:43:39ZTheodore ChangResolve "Polymorphy in Archive queries"Theodore ChangTheodore Changhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1267Wrapped formula creation in try/except in order to not completely halt parsin...2023-05-09T11:03:33ZLauri HimanenWrapped formula creation in try/except in order to not completely halt parsing...Wrapped formula creation in try/except in order to not completely halt parsing when elements are not found.
Closes #1473Wrapped formula creation in try/except in order to not completely halt parsing when elements are not found.
Closes #1473Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1266Improved searchability of systems2023-05-09T07:49:06ZLauri HimanenImproved searchability of systemsAdded atomic_fraction, mass_fraction to topologies, improved system_relation, exposed more topology quantities for search.
Closes #1474Added atomic_fraction, mass_fraction to topologies, improved system_relation, exposed more topology quantities for search.
Closes #1474Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1265Fix cp2k, abinit and phonopy parsers2023-05-09T07:36:48ZAlvin Noe LadinesFix cp2k, abinit and phonopy parsersFix various reprocessing issues.Fix various reprocessing issues.Alvin Noe LadinesAlvin Noe Ladineshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1263Issue with workflow2 name2023-05-08T14:13:25ZJose PizarroIssue with workflow2 nameCloses #1475Closes #1475Jose PizarroJose Pizarrohttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1229Added ELN base section for a Structure Files in an ELN2023-05-08T12:47:14ZJose Marquez PrietoAdded ELN base section for a Structure Files in an ELNCloses #1436Closes #1436Jose Marquez PrietoJose Marquez Prietohttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1259Resolve "Dimensionality refactor"2023-05-08T08:26:29ZLauri HimanenResolve "Dimensionality refactor"Closes #1466Closes #1466Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1262Removed invalid structural_type option.2023-05-08T07:24:19ZLauri HimanenRemoved invalid structural_type option.Closes #1468Closes #1468https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1258Resolve "Issue in system normalizer for reciprocal vectors"2023-05-05T14:48:44ZJose PizarroResolve "Issue in system normalizer for reciprocal vectors"Closes #1470Closes #1470Jose PizarroJose Pizarrohttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1257Resolve "Issue in method normalizer for CoreHole"2023-05-05T09:10:27ZJose PizarroResolve "Issue in method normalizer for CoreHole"Closes #1469Closes #1469Jose PizarroJose Pizarrohttps://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/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/1107Resolve "Porous material normalizer"2023-05-03T07:14:16ZAdam FeketeResolve "Porous material normalizer"Closes #1200Closes #1200Dinga WonankeDinga Wonankehttps://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 Chang