Package: nomad-lab
NOMADis a web-based research data management software for materials science.
You find the official project homepage and documentation herehttps://nomad-lab.eu.
NOMAD is used to provide an open service for managing and publish research data of the same name.
On-premise installations of NOMAD (Oasis) allow research groups to locally manage data with
customized NOMAD version and with their own compute and storage resources.ContributingSee also the more detailedcontributing guidein the documentation.There are two forks of this repository, one onGitHUBand one on MPCDF'sGitLab.NOMAD'sGitHUB projectalways contains the currentdevelopbranch.
It can be used to report issues, fork the project, and to create pull requests. After review, pull requests
will be pushed to the GitLab project and merged there. Use the regular GitHUB flow to contribute
as an external developer here.NOMAD'sGitLab projectatMPCDFis used for the main development activities. It runs all CI/CD pipelines and official deployments.
It is openly readable, but requires an MPCDF account for active contributions. If you
are a member of the FAIRmat or NOMAD CoE project, contribute here.Most sub-modules, e.g. NOMAD's parsers, are hosted in individual projects on GitHUB
within thenomad-coe organization.Getting startedFor a general project overview visit the official project pagehttps://nomad-lab.eu. For specific use of the NOMAD software follow these links to our documentation:get started as a developerinstall and use NOMAD as Python package (to use our APIs or parsers)install NOMAD OasisChange logOmitted versions are plain bugfix releases with only minor changes and fixes. The
fileCHANGELOG.mdcontains much more detailed information about changes and fixes in the released versions.v1.2.0Restructured documentationMore how-to guides and learning materialThe NOMAD plugin mechanismInitial integration of external ELNsMany improvement to the computational materials science parsersLog-transfer from OASIS to the public NOMAD infrastructureRevised archive storage formatWorkflow model and visualizer, updated computational materials science workflow.More flexible Python dependencies to install nomad-lab in various environmentsv1.1.9ELN improvements for safer file handlingmany smaller fixes and changesv1.1.8updated app branding to fit the newhttp://nomad-lab.euuse Python 3.9Pydantic models for configv1.1.7refactored NORTH configuration and k8s deploymentcategorized build-in ELN schemascategorized explore menucategorized example uploadsv1.1.6application dashboards with solar cell as an exampledetailed selection of schemas and reference targets in ELN GUI elementsreference navigation in archive browser sections and on the entry overviewnew workflow model and updated workflow parsing/normalization for computational codesexamples from FAIRmats experimental material science areasearch for custom quantitiesinitial implementation of bundle import/export from CLIformalized and documented configuration and metainfo annotationsnew build system for docker image and Python packagev1.1.0example uploadscustom schema supportELN functionalitynexus schemanorth hubfile browserv1.0.6upgraded to Elasticsearch 7.xv1.0.4tabular data schemav1.0.3refactored DCAT to use fast api, added DOIsrefactored ArchiveQuery clientdocumentation and fixes for Oasis with keycloakmany minor GUI bugfixesv1.0.0new search interfacenew v1 API (entries, materials, upload, datasets, sync)refactored metainfo and parsersnew upload UI and incremental uploadsv0.10.9new AI Toolkit GUI pagemany minor parser fixes and improvementsv0.10.7adding OpenMX parserv0.10.6support for NOMAD fields in optimadev0.10.4new "basic" parser to cover codes without proper parserremoved old nomad-coe parser dependenciesmany minor parser fixes and improvementsv0.10.3fixes in the VASP parsernew turbemole parserproperty placeholders while loading entry pageimproved UI navigation with breadcrumbsv0.10.2fixes small parser and normalizer issuesfixes broken embargo liftingfixes default keycloak configuration for authenticated access via ArchiveQueryv0.10.0The entries page shows visualizations for key properties of the underlying dataA new more consistent API (/api/v1) alongside the old API (/api)OPTIMADE implementation based on optimade-python-toolsRe-written parsers for VASP, FHI-aims, exciting, ABINIT, and Crystalv0.9.9A rdf-API that provides dcat datasets and catalog for NOMAD entries.Support to directly publish upon upload via API.v0.9.8A new library for parsing text-based raw files.A new main menu in the GUI.Upload OASIS uploads to central NOMAD.Updated documentation.v0.9.3Encyclopedia with dedicated materials search index.v0.9.0The encyclopedia runs on top of the new infrastructure. The GUIs are integrated via
bi-lateral navigation between entries.The parsers have new documentation and development instructions and can be easily developed
based on NOMAD's PyPi package nomad-labWe introduce workflow metadata (starting with geometry optimizations). This includes search
for workflow parameter, and 3-tiered archive storage for quick access to results for analytics.A new GUI to browse  the Archive and MetainfoThe Artificial Intelligence Toolkit (at least its tutorial page) is part of the GUIThe OASIS comprises Repository, Archive, Metainfo, Encyclopedia, and Artificial Intelligence Toolkit.v0.8.7a new variant of the Metainfo browserv0.8.1switched to support Python 3.7client library as pypi packagenomad-labv0.8.0new underlying datamodel that allows to maintain multiple domainsmultiple domains supported the GUInew metainfo implementationAPI endpoint to access the metainfonew archive based on new metainfoclient library that serves archive data as objects (with tab completion) not dictionariesproperties and user tab in the search GUIimproved performance on most parsersNOMAD source distributionv0.7.9Everything to run a simple NOMAD OASIS based on the central user-managementminor bugfixesv0.7.7Shows dataset contents with embargo data, but hides the entry details (raw-files, archive)minor bugfixesv0.7.5AFLOWLIB prototypes (archive)primitive label searchimproved search performance based on excluded fieldsimproved logsminor bugfixesv0.7.3fixed aborted raw-file downloadsimproved representation of data availability (staging, embargo, public) in GUIuser data uploads ordered by upload timeuser data shows uploads with nameconfigurable embargo period lengthminor bugfixesv0.7.2API curl, Python, and results for entries and search queries shown in the GUIminor bugfixesv0.7.1Download of archive files based on search queriesminor bugfixesv0.7.0User metadata editing and datasets with DOIsRevised GUI lists (entries, grouped entries, datasets, uploads)Keycloak based user managementRawfile previewno dependencies with the old NOMAD CoE Repositoryv0.6.2GUI performance enhancementsAPI /raw/query endpoint takes file pattern to further filter download contents and
strips potential shared path prefixes for a cleaner download .zipStipped common path prefixes in raw file downloadsminor bugfixesv0.6.0GUI URL, and API endpoint that resolves NOMAD CoE legacy PIDsSupport for datasets in the GUImore flexible search python module and repo APIsupport for external_idsupport for code-based raw_idOptimade API 0.10.0GUI supports Optimade filter query and other quantitiesminor bugfixesv0.5.2allows to download large files over longer time periodstreamlined deployment without API+GUI proxyminor bugfixesv0.5.1integrated parsers Dmol3, qbox, molcas, fleur, and onetepAPI endpoint for query based raw file downloadimprovements to admin cli: e.g. clean staging files, reprocess uploads based on codesimproved error handling in the GUIlots of parser bugfixeslots of minor bugfixesv0.5.0The first production version of nomad@fairdi as the upload API and gui for NOMADProduction ready software and deployments (term agreements, better GUI docs)Raw file API with support to list directories. This replaces thefilescalculation
metadata key. It was necessary due to arbitrary large lists ofauxfilesin some
calculations.Search interface that contains all features of the CoE Repository GUI.Refactored search API that allows to search for entries (paginated + scroll),
metrics based on quantity aggregations (+ paginated entries), quantity aggregations
with all values viaafterkey (+ paginated entries).reprocessing of published results (e.g. after parser/normalizer improvements)mirror functionalityrefactored command line interface (CLI)potential GUI user tracking capabilitiesmany minor bugfixesv0.4.7more migration scriptsminor bugfixesv0.4.6admin commands to directly manipulate upload dataadditional migration scriptsfixed system normalizer to understand indexed atom labels correctlymany minor bugfixesv0.4.5improved uploads view with published uploadssupport for publishing to the existing nomad CoE repositorymany minor bugfixesv0.4.4improved GUI navigationsupport for multiple domainsinfo API endpointmetainfo browsersupport for latest exciting versionbugfixes in system normalizationmany minor bugfixesv0.4.3more flexible celery routingconfig via nomad.ymlrepo_db can be disabledpublishing of calculations with failed processingcli for managing running processing tasksv0.4.2bugfixes regarding the migrationbetter migration configurability and reproducibilityscales to multi node kubernetes deployment