nomad-FAIR merge requestshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests2023-05-19T09:41:33Zhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1287Precision sections being generated for workflow entries2023-05-19T09:41:33ZJose PizarroPrecision sections being generated for workflow entriesCloses #1489Closes #1489Jose PizarroJose Pizarrohttps://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/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/1061Resolve "Fix issues in the new GUI layout found using production data"2023-01-26T10:08:44ZLauri HimanenResolve "Fix issues in the new GUI layout found using production data"Closes #1304Closes #1304https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/999Resolve "Missing unit in menus"2022-12-20T12:51:04ZLauri HimanenResolve "Missing unit in menus"Closes #1245Closes #1245Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/988Fixed gui tests and refreshed recorded api calls2022-12-16T14:15:14ZDavid SikterFixed gui tests and refreshed recorded api callsFixing some gui test issues, mostly resulting from outdated recorded api calls. Refreshed the recorded api calls and made sure the tests run locally after the new packaging was introduced.Fixing some gui test issues, mostly resulting from outdated recorded api calls. Refreshed the recorded api calls and made sure the tests run locally after the new packaging was introduced.David SikterDavid Sikterhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/967Draft: Resolve "Updating electronic-parsers and fixing tests"2023-01-13T23:16:48ZAdam FeketeDraft: Resolve "Updating electronic-parsers and fixing tests"Closes #1208
- [x] update to latest version of electornic-parser
- [x] fix the previously bypassed tests
failing cases:
- [x] tests/parsing/test_parsing.py::test_parser[parsers/siesta-tests/data/parsers/siesta/Fe/out] FAILED
- [x] tes...Closes #1208
- [x] update to latest version of electornic-parser
- [x] fix the previously bypassed tests
failing cases:
- [x] tests/parsing/test_parsing.py::test_parser[parsers/siesta-tests/data/parsers/siesta/Fe/out] FAILED
- [x] tests/parsing/test_parsing.py::test_parser[parser/fleur-tests/data/parsers/fleur/out] FAILED
- [x] tests/parsing/test_parsing.py::test_match FAILED - this is easy to fix this
test cases with errors:
- [x] tests/normalizing/test_dos.py::test_dos_magnitude ERROR
- [x] tests/normalizing/test_system.py::test_normalizer[parsers/siesta-tests/data/parsers/siesta/Fe/out] ERROR
- [x] tests/normalizing/test_system.py::test_normalizer[parser/fleur-tests/data/parsers/fleur/out] ERRORhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/963Compare DOS for integrals, not means2023-01-13T23:18:13ZNathan DaelmanCompare DOS for integrals, not meansUpdates `test_dos_magnitude` which compares Si DOS from VASP, FHIaims and _exciting_ to use the integral over the occupied valence states rather than the mean.
The result is a unanimous answer of 8 electrons, with deviations of up to 0.0...Updates `test_dos_magnitude` which compares Si DOS from VASP, FHIaims and _exciting_ to use the integral over the occupied valence states rather than the mean.
The result is a unanimous answer of 8 electrons, with deviations of up to 0.05 electron charge, instead of unintelligible values into the 1e46, where the order of deviation is much larger.
Closes #1201Nathan DaelmanNathan Daelmanhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/945DOS normalization (FHIaims, VASP, exciting)2022-12-22T09:55:49ZNathan DaelmanDOS normalization (FHIaims, VASP, exciting)This MR resolves https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/issues/728 and https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/issues/868.
It is accompanied by https://github.com/nomad-coe/electronic-parsers/pull/16 on the parser ...This MR resolves https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/issues/728 and https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/issues/868.
It is accompanied by https://github.com/nomad-coe/electronic-parsers/pull/16 on the parser side.
Basically, the DOS in FHIaims, VASP, exciting were incorrectly scaled at the parser side:
they no longer lead to integer electrons when integrating over a band.
Moreover, the total DOS in older FHIaims versions was off by a factor of 2 (regardless of spin).
Projected DOS or bands were not affected.
This MR updates the parsers and adds the new metadata entry `raw_data_normalization_factor`, to store the original FHIaims DOS without any correction.
Up to now, this metadata only applies to FHIaims, so I could also move it to that parser's specific metadata.Nathan DaelmanNathan Daelmanhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/901Resolve "Search does not work for some metadata fields"2022-10-21T22:30:03ZMarkus ScheidgenResolve "Search does not work for some metadata fields"Closes #1129Closes #1129https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/802Resolve "Edit problem with custom schema"2022-08-30T12:47:16ZAmir GolparvarResolve "Edit problem with custom schema"Closes #983Closes #983Amir GolparvarAmir Golparvarhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/729Resolve "Encyclopedia 2D and 1D visualization improvement"2022-06-24T09:40:50ZLauri HimanenResolve "Encyclopedia 2D and 1D visualization improvement"Closes #923Closes #923Markus ScheidgenMarkus Scheidgenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/715Resolve "Encyclopedia showing hits only up to 10 000 after ES7 update"2022-06-16T06:29:57ZLauri HimanenResolve "Encyclopedia showing hits only up to 10 000 after ES7 update"Closes #902Closes #902Markus ScheidgenMarkus Scheidgenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/701Resolve ""Unit not defined" error"2022-06-08T10:59:21ZLauri HimanenResolve ""Unit not defined" error"Closes #883Closes #883Markus ScheidgenMarkus Scheidgenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/692Resolve "Optimade issues with NOMAD v1"2022-06-10T12:12:48ZMarkus ScheidgenResolve "Optimade issues with NOMAD v1"Closes #871Closes #871Markus ScheidgenMarkus Scheidgenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/679Resolves Timezones2022-05-23T07:40:11ZAmir GolparvarResolves Timezones
Closes #836
Closes #836https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/654Resolve "Custom schema eln issues"2022-05-11T12:07:52ZMarkus ScheidgenResolve "Custom schema eln issues"Closes #826Closes #826Markus ScheidgenMarkus Scheidgenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/650Resolve "Gui tests fail after latest merge"2022-05-03T06:16:29ZDavid SikterResolve "Gui tests fail after latest merge"Closes #824. The reason was a left-over debug print statement in a react component (the recursive browser render test raise exceptions if anything is written to the console).Closes #824. The reason was a left-over debug print statement in a react component (the recursive browser render test raise exceptions if anything is written to the console).Markus ScheidgenMarkus Scheidgen