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The official AiiDA plugin for the TCOD
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README.md

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aiida-tcod

AiiDA plugin to interact with the TCOD

Templated using the AiiDA plugin cutter.

Installation

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

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.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>

Tests

The following will discover and run all unit tests:

pip install -e .[testing]
pytest -v

License

MIT

Contact

developers@aiida.net

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