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v0.11.0

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@CasperWA CasperWA released this 06 Nov 13:52
· 188 commits to develop since this release

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).