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