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