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

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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.

Installation

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:

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:

pip install -e .[testing]
python manage.py

License

MIT

Contact

leopold.talirz@gmail.com