aiida-sirius

AiiDA plugin for the SIRIUS library.

Features

TODO Error reporting

Installation

pip install aiida-sirius
verdi quicksetup  # better to set up a new profile
verdi plugin list aiida.calculations  # 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:

The plugin also includes verdi commands to inspect its data types:
```shell
verdi data sirius list
verdi data sirius export <PK>

Development

git clone https://github.com/simonpintarelli/aiida-sirius .
cd aiida-sirius
pip install -e .[pre-commit,testing]  # install extra dependencies
pre-commit install  # install pre-commit hooks
pytest -v  # discover and run all tests

See the developer guide for more information.

License

MIT

Contact

[email protected]