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Add developer section to README (#889)
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superstar54 committed Feb 17, 2023
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Expand Up @@ -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);
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