PyQCAMS

Python Quasi-Classical Atom-Molecule Scattering, a Python package for atom-molecule scattering within the quasi-classical trajectory approach.

Installation

pip install PyQCAMS

Usage

The `example` folder contains a full example for simulating the reaction H₂ + Ca.

Data

A sample dataset to reproduce the figures in the example notebook can be found at https://figshare.com/s/8b923dab304005ae7a5c.

Contributing

Pull requests are welcome. For major changes, please open an issue first to discuss what you would like to change.

Please make sure to update tests as appropriate.

License

MIT