Developer setup and installation

When developing atomate2-turbomole, one does not necessarily need a Turbomole license although it is very much recommended for testing your features. Indeed, tests can be executed using a mocked execution of Turbomole. For small modifications to atomate2-turbomole, you may not need to create new tests from scratch (i.e. generate Turbomole reference output files used for mocking).

By default the unit tests are executed using the mocked Turbomole executables:

pip install .[tests]
pytest tests/integration

When adding new features to atomate2-turbomole, please consider adding a test to ensure that the feature works as expected, before following the contributing instructions at Contributing to atomate2-turbomole.

For maintainers

New releases

When a new version of the package is ready to be released, everything is automated through a release workflow in github. In order to trigger the release workflow, just draft a new release with “vX.Y.Z[alpha]” as a tag of the release and the package will be released on github and on pypi.