AiiDA plugin for computing electronic charges on atoms using equilibration-type models (QEq, EQEq, ...).
Templated using the AiiDA plugin cutter.
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
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
The following will discover and run all unit test:
pip install -e .[testing] python manage.py