v0.11.0

Major updates:

• aiida-optimade calc
  New CLI command calc (#151).
  This command will allow one to specify particular OPTIMADE fields that one wants to have recalculated for all StructureData Nodes in a database. Compared to the init command, where the -f/--force option will first remove all OPTIMADE fields before recalculating all of them, the calc command will be more picky, only updating the chosen OPTIMADE fields.
• New CLI options
  Add -y/--force-yes and update -q/--silent for the calc and init CLI commands (#153).
  -y/--force-yes will force a "Yes" when asked to continue in the calc CLI command.
  -q/--silent will silence any non-critical output to the console.
• Progress bar and better output in CLI
  Utilize tqdm for a progress bar and wrapped click.echo commands from aiida-core to improve the calc and init CLI command outputs (#153).
  The tqdm progress bar is wrapped around the list of Nodes when an extra is removed or (re)calculated.
  The improved click.echo-wrapper commands from aiida-core introduce a more colorful output with "Info:", "Success:", "Warning:" or similar prefixes.

Changes:

• Update to support aiida-core v1.4.2 (#140, #142).
• Update to support optimade v0.12.3 (#147).
• Use updated uvicorn v0.12.2 (#141, #143).

Fixes:

• Ordering in chemical_formula_anonymous is now correct according to the specification (#147).
  The amount of each element must be descending, example: A48 B32 C10 D10 E F.

Developer updates:

• Use the updated CasperWA/push-protected@v2 in the publish workflow (#145).
• Use the latest pre-commit v2.8 (#146).
• Run CI workflow for all PRs and otherwise only for pushes to master and CasperWA/push-protected relevant branches (#151).
• New CI job build-package utilizes CasperWA/check-sdist-action GitHub Action to ensure the source distribution for the aiida_optimade Python package can be built and installed (#152).
• Move imports in invoke tasks script into their relevant functions and branches therein (#154).

v0.10.3

Changes:

• Update central dependencies optimade (v0.12.1) and aiida-core (v1.4.1) (#139).
• Add JSON config files to MANIFEST.in, including them in the source distribution (#134).
• Fallback to config.json if OPTIMADE_CONFIG_FILE environment variable is not defined or points to a non-existing file (#134).

Developer:

• Update CI GitHub Actions workflow (#133, #139)
  The workflow is more stream-lined and shouldn't fail as often due to bad hooks.
• Update use of # pragma: no cover (#134).

v0.10.2

Changes:

• Add -f/--force option to aiida-optimade init, which will force re-calculation of all OPTIMADE fields for Nodes in the AiiDA database (#130).
• Initialize AiiDA database prior to starting the server when using Docker (#132).

v0.10.1

Bug fixes:

• Set scalars to 0 if absolute value is below 1e-8, units being Å (#121, @csadorf)

Development fixes:

• Pin OPTIMADE Validator version to v0.12.0 (#122, @csadorf)
• Make local running server available in clients in debug mode (#125)
• Publish to PyPI via GitHub releases (#127)

v0.10.0

Major updates:

• Use the OPTIMADE Validator action to check the implementation, both in CI and in the pytesting (#114)
• Add middleware from optimade to (#114):
  • Ensure a wrongly versioned base URL returns HTTP code 553.
  • Add support for the api_hint query parameter.
  • Catch Python Warnings and report them in the response as OPTIMADE Warning objects.
    Note, for this to work, one has to subclass optimade.server.warnings.OptimadeWarning.

Minor updates:

• Support optimade v0.12.0 (#114)

Bug fixes:

• Fix OPTIMADE badge in README (#112)

v0.9.0

Major changes:

• aiida-optimade CLI (#85)
  New CLI with which one can run the server and initialize an AiiDA database.
• Custom Python Warnings (#94)
  All AiiDA-OPTIMADE warnings can be caught by the custom AiidaOptimadeWarning class.
• Logger (#94)
  Log various events in the code, useful for debugging and testing.

OPTIMADE-specific changes:

• Add new nperiodic_dimensions Structure attribute to translator (#93)
• Add type attribute to the introspective /info/structures endpoint (#93)
• Add /versions-endpoint and use un-versioned URLs (#94)

Minor changes:

• Update license and authorship (#85)
• Use Python 3.8 in CI (#93)
• Use Dependabot v2 (#95)
• Update to latest OPTIMADE Python tools and AiiDA versions (0.11.0 and 1.3.1, respectively) (#97, #109)
• Rely on OPTIMADE Python tools for certain direct dependencies: FastAPI, the Lark parser, and pydantic (#106)

v0.8.0

Changes:

• New tests based on optimade-python-tools, but all in the flavor of pytest (#74)
• Add "sortable" field to /info/structures endpoint's "properties" (#84)
  All fields that are not containers (JSON arrays and objects) can be sorted.
• Using custom StructureResourceAttributes with AiiDA-specific properties (ctime) (#84)
• Add /links endpoint (#86)
• Update to the new LinksResource schema (#86)
• Update dependencies, now all dependencies have a specific version number, but are still using ~= (#86)

v0.7.0

Major changes:

• Use optimade-python-tools' v0.8 config-system (#70, @CasperWA)
  This allows to configure the server through environment variables and more, utilizing pydantic's powerful config system.
  See the relevant PR in optimade-python-tools for more information.

Updates:

• Use new OPTIMADE capitalization throughout the code (#67, @CasperWA)
• Update to latest AiiDA version (#67, @CasperWA)
• Run reentry scan in Dockerfile after installing aiida-core (#67, @CasperWA)
• Move to using GH Action services for testing with AiiDA-needed services (PostgreSQL & RabbitMQ) (#67, @CasperWA)
• Redirect all non-major version prefix URLs to major-version prefix URLs for the OpenAPI docs endpoints (#72, @CasperWA)
• Fix building source distribution, including missing files in MANIFEST.in (#76, @thatch)
• Fix misplaced keys in .codecov.yml (#78, @CasperWA)

v0.6.1

Changes:

• Use OPTIMADE Python tools v0.7.0.
  This introduced minor API and grammar changes (#62)
• Update codecov-action to use v1, which always points to the newest v1.x.y (#62)
• Update minimum versions for dependencies to the newest for lark-parser and explicitly set a version for uvicorn (#62)

v0.6.0

Changes:

• Further testing of docker image and all possible base URLs (#55)
• Update to optimade-python-tools v0.6.0 (#59)
• Add debug mode and run parameter (#59)
• Remove /optimade from base URL (#59)
• Use CORS, allowing all (*) in cross-origin (#59)

Bug fixes:

• Fix CI concerning usage of PostgreSQL (#57)