nomad-FAIR merge requestshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests2023-06-16T09:19:52Zhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1358Added npm installation into dockerfile since it does no longer seem to come a...2023-06-16T09:19:52ZLauri HimanenAdded npm installation into dockerfile since it does no longer seem to come as...Added npm installation into dockerfile since it does no longer seem to come as a dependency of nodejs.
Closes #1550Added npm installation into dockerfile since it does no longer seem to come as a dependency of nodejs.
Closes #1550Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1355Fix sub section cloning2023-06-13T09:35:07ZFlorian DobenerFix sub section cloninghttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1354Resolve "Cleaning up versioning in CI/CD and Docker"2023-06-15T07:58:53ZAdam FeketeResolve "Cleaning up versioning in CI/CD and Docker"Closes #1545
- determine the proper version with [setuptool_scm](https://github.com/pypa/setuptools_scm/)
- [Pass an environment variable to another job](https://docs.gitlab.com/ee/ci/variables/#pass-an-environment-variable-to-another-j...Closes #1545
- determine the proper version with [setuptool_scm](https://github.com/pypa/setuptools_scm/)
- [Pass an environment variable to another job](https://docs.gitlab.com/ee/ci/variables/#pass-an-environment-variable-to-another-job)
- use [`SETUPTOOLS_SCM_PRETEND_VERSION`](https://github.com/pypa/setuptools_scm/#environment-variables)Adam FeketeAdam Feketehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1353Resolve "Structure file download"2023-06-17T09:01:00ZLauri HimanenResolve "Structure file download"Closes #1534Closes #1534Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1352Fixed ASE warnings about get_number_of_atoms and the usage of arrays with uni...2023-06-15T10:08:19ZLauri HimanenFixed ASE warnings about get_number_of_atoms and the usage of arrays with units in creating Atoms.Closes #1544Closes #1544Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1350Fixed nomad-lab install and ArchiveQuery use.2023-06-17T09:01:00ZMarkus ScheidgenFixed nomad-lab install and ArchiveQuery use.This removes the parsing extra pip dependencies. We now install
all schema and parsing related dependencies with nomad-lab, making
it much safer to use many nonad-lab functions, such as the
parsing or ArchiveQuery. This also adds an Arch...This removes the parsing extra pip dependencies. We now install
all schema and parsing related dependencies with nomad-lab, making
it much safer to use many nonad-lab functions, such as the
parsing or ArchiveQuery. This also adds an ArchiveQuery test,
fixes ArchiveQuery "required" for polymorph sub-sections. It
also reintroduces the old workflow schema to allow backwards compatible
queries for the old workflows.
Changelog: Fixedhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1349Adjust matching parser regex for new mopac version2023-06-12T08:49:09ZAlvin Noe LadinesAdjust matching parser regex for new mopac versionAdjust the mainfile header regex to accommodate new mopac version.Adjust the mainfile header regex to accommodate new mopac version.Alvin Noe LadinesAlvin Noe Ladineshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1347Resolve "Minor tweaks to native tier and DFT"2023-06-09T23:20:19ZNathan DaelmanResolve "Minor tweaks to native tier and DFT"Closes #1539
Also applies the correction to the Gaussian parser in https://github.com/nomad-coe/electronic-parsers/pull/121
The amendments to Basis Set Type in GW and BSE will be applied later on in a different issue, as discussed wit...Closes #1539
Also applies the correction to the Gaussian parser in https://github.com/nomad-coe/electronic-parsers/pull/121
The amendments to Basis Set Type in GW and BSE will be applied later on in a different issue, as discussed with @pizarrojNathan DaelmanNathan Daelmanhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1346Resolve "display unit in plots"2023-06-26T13:52:53ZMohammad NakhaeeResolve "display unit in plots"Closes #1541Closes #1541Mohammad NakhaeeMohammad Nakhaeehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1345Resolve "Add a search button to uploads page"2023-06-16T13:57:53ZAhmed IlyasResolve "Add a search button to uploads page"Closes #1540Closes #1540Ahmed IlyasAhmed Ilyashttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1344Merge EELS to spectra2023-06-09T08:40:04ZJose PizarroMerge EELS to spectraMerging EELSDB data with computational data for a class in results in `results.properties.spectroscopic.spectra`.Merging EELSDB data with computational data for a class in results in `results.properties.spectroscopic.spectra`.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1343Address performance issue in matching parser with child archives2023-06-09T16:37:51ZAlvin Noe LadinesAddress performance issue in matching parser with child archivesAlvin Noe LadinesAlvin Noe Ladineshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1342Fix bad unrolling in exciting APW basis set2023-06-09T17:12:11ZNathan DaelmanFix bad unrolling in exciting APW basis setNathan DaelmanNathan Daelmanhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1341Correction of typos2023-06-09T07:31:11ZDinga WonankeCorrection of typosCloses #1535
Corrected a few typos in in the documentationCloses #1535
Corrected a few typos in in the documentationDinga WonankeDinga Wonankehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1340Native tier fhi2023-06-07T09:36:39ZNathan DaelmanNative tier fhiApplies the new feature added in 2a64416b0d78260c352034b0a76b5fa728645d4c and ad5533e7f16e7ba8100e68c2ca8139f248a4d23cApplies the new feature added in 2a64416b0d78260c352034b0a76b5fa728645d4c and ad5533e7f16e7ba8100e68c2ca8139f248a4d23cNathan DaelmanNathan Daelmanhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1339Don't index nans in ES2023-07-20T11:43:10ZFlorian DobenerDon't index nans in ESES does not process nan values leading to a failed processing. This fix removes nan values from indexing.ES does not process nan values leading to a failed processing. This fix removes nan values from indexing.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1338Resolve "Referenced section is not working"2023-06-08T17:55:53ZAlvin Noe LadinesResolve "Referenced section is not working"Closes #1530Closes #1530Alvin Noe LadinesAlvin Noe Ladineshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1337Resolve "Foldable list of edit quantities"2023-06-22T08:48:55ZMohammad NakhaeeResolve "Foldable list of edit quantities"Closes #1532Closes #1532Mohammad NakhaeeMohammad Nakhaeehttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1336Updated to newer version of matid with fix for problems in finding the...2023-06-02T11:10:07ZLauri HimanenUpdated to newer version of matid with fix for problems in finding the...Updated to newer version of matid with fix for problems in finding the conventional cell for certain space groups.
Closes #270Updated to newer version of matid with fix for problems in finding the conventional cell for certain space groups.
Closes #270Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1335Resolve "Additonal options for SectionSelectDialog"2023-07-24T05:02:21ZMohammad NakhaeeResolve "Additonal options for SectionSelectDialog"Closes #1529Closes #1529Mohammad NakhaeeMohammad Nakhaee