https://github.com/aiida-vasp/aiida-vasp - v4.1.0

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/aiida-vasp/aiida-vasp/pull/755
• Update the output nodes and quantities of the VaspCalculation by @zhubonan in https://github.com/aiida-vasp/aiida-vasp/pull/756

Full Changelog: https://github.com/aiida-vasp/aiida-vasp/compare/v4.0.0...v4.1.0

- Python
Published by zhubonan over 1 year ago

https://github.com/aiida-vasp/aiida-vasp - v4.0.0

Note on the new release

The 4.0.0 of aiida-vasp include several breaking change compared to the 3.0 version.

• The workchain stack shipped with the plugin has gone through a major overhaul. Please refer to the documentation and the output of verdi plugin list aiida.workflows <entry_point> to see the new input and output schema.
  
• The parser has been written in order to make it clearer and more compact, hopefully this will allow easier addition of new functionalities.
• A series of BuilderUpdater has been added which allow easy setup of workflow inputs using predefine InputSet and Preset. The latter allow code-specific options to be used. Both can be customized by user-defined YAML files under the ~/.aiida-vasp folder.
• The documentation system has been switched from reStructuredText to MyST enhanced Markdown.

What's Changed

• Switching code formater and linter to ruff by @zhubonan in https://github.com/aiida-vasp/aiida-vasp/pull/704
• Improved workflow sets by @zhubonan in https://github.com/aiida-vasp/aiida-vasp/pull/625
• Migrate from aiida.manage.tests.pytestfixtures to aiida.tools.pytestfixtures by @atztogo in https://github.com/aiida-vasp/aiida-vasp/pull/716
• Move tests under aiida-vasp/tests directory by @atztogo in https://github.com/aiida-vasp/aiida-vasp/pull/717
• Overhaul for the parser module by @zhubonan in https://github.com/aiida-vasp/aiida-vasp/pull/723
• Improve the BuilderUpdater tool by @zhubonan in https://github.com/aiida-vasp/aiida-vasp/pull/720
• Apply ruff v0.6.1 by @atztogo in https://github.com/aiida-vasp/aiida-vasp/pull/724
• Reorganize documentation and other enhancements by @zhubonan in https://github.com/aiida-vasp/aiida-vasp/pull/727
• Remove nightly.yml by @atztogo in https://github.com/aiida-vasp/aiida-vasp/pull/731
• Fix CI and update the minimum python version to be 3.10 by @zhubonan in https://github.com/aiida-vasp/aiida-vasp/pull/740
• Further update to the documentation and tests by @zhubonan in https://github.com/aiida-vasp/aiida-vasp/pull/729
• Added option to have additional restart files by @zhubonan in https://github.com/aiida-vasp/aiida-vasp/pull/747
• Adding parameters output node and parsing all parameters inputs by @nkeilbart in https://github.com/aiida-vasp/aiida-vasp/pull/745
• Calculation reuse enhancement by @zhubonan in https://github.com/aiida-vasp/aiida-vasp/pull/753
• Other pre-commit changes.

New Contributors

• @pre-commit-ci made their first contribution in https://github.com/aiida-vasp/aiida-vasp/pull/705
• @nkeilbart made their first contribution in https://github.com/aiida-vasp/aiida-vasp/pull/745

Full Changelog: https://github.com/aiida-vasp/aiida-vasp/compare/v3.1.1...v4.0.0

- Python
Published by zhubonan over 1 year ago

https://github.com/aiida-vasp/aiida-vasp - v3.1.1

What's Changed

• Merge v3.0.1 into develop by @espenfl in https://github.com/aiida-vasp/aiida-vasp/pull/671
• Dropping threshold for codecov after release by @espenfl in https://github.com/aiida-vasp/aiida-vasp/pull/672
• Update nightly.yml by @zhubonan in https://github.com/aiida-vasp/aiida-vasp/pull/674
• Porting fixes for ACWF v1.0 to the develop branch by @sphuber in https://github.com/aiida-vasp/aiida-vasp/pull/679
• Disable pylint warnings for aiida-core>=2.5.0 by @sphuber in https://github.com/aiida-vasp/aiida-vasp/pull/681
• Devops: Add continuous deployment to CI workflow by @sphuber in https://github.com/aiida-vasp/aiida-vasp/pull/680
• Adding a src layer to the repository. by @JPchico in https://github.com/aiida-vasp/aiida-vasp/pull/687
• Add dependabot configuration by @JPchico in https://github.com/aiida-vasp/aiida-vasp/pull/688
• ⬆️ Bump actions/setup-python from 4 to 5 by @dependabot in https://github.com/aiida-vasp/aiida-vasp/pull/693
• ⬆️ Bump actions/checkout from 2 to 4 by @dependabot in https://github.com/aiida-vasp/aiida-vasp/pull/689
• ⬆️ Bump actions/upload-artifact from 2 to 4 by @dependabot in https://github.com/aiida-vasp/aiida-vasp/pull/692
• ⬆️ Bump codecov/codecov-action from 3 to 4 by @dependabot in https://github.com/aiida-vasp/aiida-vasp/pull/690
• ⬆️ Update pre-commit requirement from ~=2.2 to >=2.2,<4.0 by @dependabot in https://github.com/aiida-vasp/aiida-vasp/pull/695
• ⬆️ Bump actions/cache from 3.2.6 to 4.0.2 by @dependabot in https://github.com/aiida-vasp/aiida-vasp/pull/691
• Fixing issues with the coverage token resulting from the upgrade to action v4 by @JPchico in https://github.com/aiida-vasp/aiida-vasp/pull/699
• 701 refactor the GitHub workflows to make them more maintainable by @JPchico in https://github.com/aiida-vasp/aiida-vasp/pull/702

New Contributors

• @dependabot made their first contribution in https://github.com/aiida-vasp/aiida-vasp/pull/693

Full Changelog: https://github.com/aiida-vasp/aiida-vasp/compare/v3.0.1...v3.1.1

- Python
Published by JPchico about 2 years ago