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!

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:

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• For making "outdated" release since we fix minor version to 2x.04.xx and 2x.10.xx, use e.g. bumpver update --set-version v23.10.0rc4 --ignore-vcs-tag to make the release.

Acknowledgements

We acknowledge support from:

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