Metadata-Version: 2.1
Name: aiida-qeq
Version: 0.1.0
Summary: AiiDA plugin for computing electronic charges on atoms using equilibration-type models (QEq, EQEq, ...).
Home-page: https://github.com/ltalirz/aiida-qeq
Author: Leopold Talirz, Daniele Ongari
Author-email: leopold.talirz@gmail.com
License: MIT
Platform: UNKNOWN
Classifier: Programming Language :: Python
Description-Content-Type: text/markdown
Requires-Dist: aiida-core (<1.0.0,>=0.12.2)
Requires-Dist: six
Provides-Extra: docs
Requires-Dist: sphinx ; extra == 'docs'
Provides-Extra: pre-commit
Requires-Dist: pre-commit (==1.11.0) ; extra == 'pre-commit'
Requires-Dist: yapf (==0.24.0) ; extra == 'pre-commit'
Requires-Dist: prospector (==0.12.11) ; extra == 'pre-commit'
Requires-Dist: pylint (==1.9.3) ; extra == 'pre-commit'
Provides-Extra: testing
Requires-Dist: mock (==2.0.0) ; extra == 'testing'
Requires-Dist: pgtest (==1.1.0) ; extra == 'testing'
Requires-Dist: sqlalchemy-diff (==0.1.3) ; extra == 'testing'
Requires-Dist: wheel (>=0.31) ; extra == 'testing'
Requires-Dist: coverage ; extra == 'testing'

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# aiida-qeq

AiiDA plugin for computing electronic charges on atoms using equilibration-type models (QEq, EQEq, ...).

Templated using the [AiiDA plugin cutter](https://github.com/aiidateam/aiida-plugin-cutter).

## Installation

```shell
git clone https://github.com/ltalirz/aiida-qeq .
cd aiida-qeq
pip install -e .  # also installs aiida, if missing (but not postgres)
#pip install -e .[pre-commit,testing] # install extras for more features
verdi quicksetup  # better to set up a new profile
verdi calculation plugins  # should now show your calclulation plugins
```

## Usage

Here goes a complete example of how to submit a test calculation using this plugin.

A quick demo of how to submit a calculation:
```shell
verdi daemon start         # make sure the daemon is running
cd examples
verdi run submit_qeq.py    # submit qeq test calculation
verdi run submit_eqeq.py   # submit eqeq test calculation
verdi calculation list -a  # check status of calculation
```

## Tests

The following will discover and run all unit test:
```shell
pip install -e .[testing]
python manage.py
```

## License

MIT


## Contact

leopold.talirz@gmail.com



