Python Quasi Classical Atom Molecule Scattering
Project description
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
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