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!
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
To create a new release, clone the repository, install development dependencies with pip install '.[dev]'
, and then execute bumpver update
.
This will:
For more details of the releases plan and management, please go to the wiki.
Additional notes:
--dry
option to preview the release change.--tag
option to switch the release tag.2x.04.xx
and 2x.10.xx
, use e.g. bumpver update --set-version v23.10.0rc4 --ignore-vcs-tag
to make the release.We acknowledge support from: