nomad-FAIR merge requestshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests2021-04-23T13:35:18Zhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/321Updated README.md, added breadcrumb navigation.2021-04-23T13:35:18ZMarkus ScheidgenUpdated README.md, added breadcrumb navigation.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/322Merge for release2021-04-26T07:26:41ZMarkus ScheidgenMerge for release- fixes in the VASP parser
- new turbemole parser
- property placeholders while loading entry page
- improved UI navigation with breadcrumbs- fixes in the VASP parser
- new turbemole parser
- property placeholders while loading entry page
- improved UI navigation with breadcrumbshttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/323Implemented new castep parser2021-04-28T07:15:17ZAlvin Noe LadinesImplemented new castep parserMarkus ScheidgenMarkus Scheidgenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/324Added mistakenly dropped context argument in the GUI that prevented reference...2021-04-27T11:40:41ZLauri HimanenAdded mistakenly dropped context argument in the GUI that prevented reference resolution.I had broken the reference resolution in the ArchiveBrowser by forgetting to include one variable. This fixes it and should be put into production ASAP.I had broken the reference resolution in the ArchiveBrowser by forgetting to include one variable. This fixes it and should be put into production ASAP.Markus ScheidgenMarkus Scheidgenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/325Fixed vasp mainfile_re, workflow convergence2021-04-28T08:32:49ZAlvin Noe LadinesFixed vasp mainfile_re, workflow convergenceworkflow bug fixes, added geometry optimization convergence flag, further vasp parser fixesworkflow bug fixes, added geometry optimization convergence flag, further vasp parser fixesMarkus ScheidgenMarkus Scheidgenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/326Implemented new wien2k parser2021-05-03T11:07:42ZAlvin Noe LadinesImplemented new wien2k parserMarkus ScheidgenMarkus Scheidgenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/327Fixed reversed single point convergence2021-04-28T17:12:34ZAlvin Noe LadinesFixed reversed single point convergenceMarkus ScheidgenMarkus Scheidgenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/328Implemented new nwchem parser2021-05-03T11:07:27ZAlvin Noe LadinesImplemented new nwchem parserMarkus ScheidgenMarkus Scheidgenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/329Added option to match new entries on reprocess.2021-05-03T07:10:14ZMarkus ScheidgenAdded option to match new entries on reprocess.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/330GUI + normalizer update2021-05-04T11:14:19ZLauri HimanenGUI + normalizer update- GUI can now handle data from both old and new index (=with or without `section_results`). The data from `section_results` is used primarily.
- Overview page now uses partial archive download if `section_results` is available.
- Added a...- GUI can now handle data from both old and new index (=with or without `section_results`). The data from `section_results` is used primarily.
- Overview page now uses partial archive download if `section_results` is available.
- Added a list of energies as an explicit metainfo to the geometry optimization workflow results. This list is used by the GUI to show the convergence plot.
- Simplified the Recoil setup used for determining the units: the app has one default `RecoilRoot`, which is used primarily by the recoil atoms unless overridden by a nested `RecoilRoot`.
- Improved the unit handling: now all plots in the overview accept a unit conversion setup. This can be used to control the units used by the overview.
- Improved the `Structure` component: better handling of the `wrap`-option, now shows placeholders when switching between original/conventional/primitive structures.
- Improved GUI tests: extended tests to cover both data with and without `section_results`, added tests for checking that placeholders are enabled, and then disabled for the plots shown for electronic and vibrational properties.
- Improved the DOS and band structure normalization: now the energy references (highest occupied energy and lowest unoccupied energy) resolved by `BandStructureNormalizer` and `DosNormalizer` are both stored explicitly in the metainfo, improved the regressions tests for resolving these energy references in different cases.Markus ScheidgenMarkus Scheidgenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/331Fixed reprocess mainfile matching for published uploads.2021-05-03T11:31:31ZMarkus ScheidgenFixed reprocess mainfile matching for published uploads.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/332Parsers2021-05-04T11:14:38ZAlvin Noe LadinesParsersNew wien2k and nwchem parsers. Fixed pytests for all parsers.New wien2k and nwchem parsers. Fixed pytests for all parsers.Markus ScheidgenMarkus Scheidgenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/333Fixed reprocess with matching and VASP calculations.2021-05-03T13:45:40ZMarkus ScheidgenFixed reprocess with matching and VASP calculations.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/334Reprocess match2021-05-05T07:02:17ZMarkus ScheidgenReprocess matchhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/335Basic parser2021-05-26T08:23:17ZAlvin Noe LadinesBasic parserImplemented basic parser class, new band, amber, asap, bigdft parsers.Implemented basic parser class, new band, amber, asap, bigdft parsers.Markus ScheidgenMarkus Scheidgenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/336Add raw upload api v0.11.02021-05-10T12:24:08ZDavid SikterAdd raw upload api v0.11.0Endpoint for downloading files and folders, and browsing folder contents.Endpoint for downloading files and folders, and browsing folder contents.Markus ScheidgenMarkus Scheidgenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/337Band gap related update: updated metainfo, normalization and GUI to correctly...2021-05-11T08:00:22ZLauri HimanenBand gap related update: updated metainfo, normalization and GUI to correctly store, process and display band gaps.Added band gaps to the index, refactored metainfo that holds the band gap values, modified the CLI-command to properly output information about the v1 search quantities (unit, type, enumable values, etc.), added table component for displ...Added band gaps to the index, refactored metainfo that holds the band gap values, modified the CLI-command to properly output information about the v1 search quantities (unit, type, enumable values, etc.), added table component for displaying band gap values in the overview page, added simple search components for range queries and dropdown selections (not used ATM).Markus ScheidgenMarkus Scheidgenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/338A first version of v1 materials API.2021-05-11T13:41:05ZMarkus ScheidgenA first version of v1 materials API.https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/339Rewrote the apiV1.js to be more in a functional components react style.2021-05-19T06:34:21ZMarkus ScheidgenRewrote the apiV1.js to be more in a functional components react style.Lauri HimanenLauri Himanenhttps://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/340Unified raw file download functionality and bugfix2021-05-17T15:50:10ZDavid SikterUnified raw file download functionality and bugfixFixes a common way to download raw files (#543) and bugfix (#544)Fixes a common way to download raw files (#543) and bugfix (#544)Markus ScheidgenMarkus Scheidgen