AiiDAlab Quantum ESPRESSO application

About

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

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:

docker build . -t aiidalab/qe

Then, you can run the integration tests with:

pytest --driver Chrome tests_integration

Published Docker images

Supported tags released on Github Container Registry:

• edge – the latest commit on the default branch (main)
• latest – the latest stable release
• $version – the version of a specific release (ex. 2022.1001)

Pull requests into the default branch are further released on ghcr.io with the pr-### tag to simplify the testing of development versions.

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• For making "outdated" release since we fix minor version to 2x.04.xx and 2x.10.xx, use e.g. bumpver update --set-version v23.10.0rc4 --ignore-vcs-tag to make the release.

Cite

If you use the AiiDAlab QE app in your research, please cite:

Acknowledgements

We acknowledge support from:

• MARVEL National Centre for Competency in Research funded by the Swiss National Science Foundation.
• BIG-MAP project funded by the Horizon 2020 research and innovation programme (Grant No. 957189).
• MARKETPLACE project funded by Horizon 2020 under the H2020-NMBP-25-2017 call (Grant No. 760173).
• MaX European Centre of Excellence funded by the Horizon 2020 EINFRA-5 program (Grant No. 676598).
• DOME 4.0 project funded by the EU Horizon 2020 Research and Innovation Programme (Grant No. 953163)