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AiiDAlab Quantum ESPRESSO application

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About

This is a early-development implementation of an AiiDAlab application for Quantum ESPRESSO workflow. The app allows the execution of a workflow with Quantum ESPRESSO that includes the selection of an input structure, its relaxation, and the bands structure calculation.

The app is currently in an early development stage!

For developers

The package uses pre-commit hooks to check the style consistency of all commits. To use those you need to first install the pre-commit package itself, e.g. with:

pip install .[dev]

and then install the pre-commit hooks with

pre-commit install

The pre-commit checks should now be automatically executed prior to each commit.

To run unit tests in the AiiDAlab container, you need to run pytest from within the aiida-core-services conda environment:

conda activate aiida-core-services
pytest -sv tests

To run the integration tests, you need to build the Docker image first:

cd docker/
docker buildx bake -f build.json -f docker-bake.hcl --set "*.platform=linux/amd64" --load

Then, you can run the integration tests with:

JUPYTER_TOKEN=max TAG=newly-baked pytest --driver Chrome tests_integration -sv

For maintainers

To create a new release, clone the repository, install development dependencies with pip install '.[dev]', and then execute bumpver update. This will:

  1. Create a tagged release with bumped version and push it to the repository.
  2. Trigger a GitHub actions workflow that creates a GitHub release.

For more details of the releases plan and management, please go to the wiki.

Additional notes:

  • Use the --dry option to preview the release change.
  • The release tag (e.g. a/b/rc) is determined from the last release. Use the --tag option to switch the release tag.
  • For making "outdate" release since we fix minor version to 2x.04.xx and 2x.10.xx, use e.g. bumpver update --set-version v23.10.0rc4 --ignore-vcs-tag to make the release.

Acknowledgements

We acknowledge support from:

MARVEL MaX MarketPlace
BIG-MAP EU

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AiiDAlab App for Quantum ESPRESSO

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  • Python 96.3%
  • Jinja 1.4%
  • Jupyter Notebook 0.8%
  • Dockerfile 0.6%
  • Shell 0.5%
  • CSS 0.3%
  • HCL 0.1%