AiiDA plugin to interact with the TCOD
Templated using the AiiDA plugin cutter.
git clone https://github.com/aiidateam/aiida-tcod .
cd aiida-tcod
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.py # submit test calculation
verdi calculation list -a # check status of calculation
The plugin also includes verdi commands to inspect its data types:
verdi data tcod list
verdi data tcod export <PK>
The following will discover and run all unit tests:
pip install -e .[testing]
pytest -v
MIT