diff --git a/README.md b/README.md index 79f4a119a..5cd0ce655 100644 --- a/README.md +++ b/README.md @@ -86,12 +86,38 @@ to install the default SSSP version. List the installed pseudopotential families with the command `aiida-pseudo list`. You can then use the name of any family in the command line using the `-F` flag. +## Development + +### Running tests +To run the tests, simply clone and install the package locally with the [tests] optional dependencies: + +```shell +git clone https://github.com/aiidateam/aiida-quantumespresso . +cd aiida-quantumespresso +pip install -e .[tests] # install extra dependencies for test +pytest # run tests +``` + +You can also use `tox` to run the test set. Here you can also use the `-e` option to specify the Python version for the test run: +```shell +pip install tox +tox -e py39 -- tests/calculations/test_pw.py +``` + +### Pre-commit +To contribute to this repository, please enable pre-commit so the code in commits are conform to the standards. +Simply install the repository with the `pre-commit` extra dependencies: +```shell +cd aiida-quantumespresso +pip install -e .[pre-commit] +pre-commit install +``` ## License The `aiida-quantumespresso` plugin package is released under the MIT license. See the `LICENSE.txt` file for more details. -## Acknowlegements +## Acknowledgements We acknowledge support from: * the [NCCR MARVEL](http://nccr-marvel.ch/) funded by the Swiss National Science Foundation; * the EU Centre of Excellence "[MaX – Materials Design at the Exascale](http://www.max-centre.eu/)" (Horizon 2020 EINFRA-5, Grant No. 676598; H2020-INFRAEDI-2018-1, Grant No. 824143; HORIZON-EUROHPC-JU-2021-COE-1, Grant No. 101093324);