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
An example of usage is as written in sim.py. This runs trajectories in parallel, and loops over a list of impact parameters. See the example folder for output of this file, and analysis_cah for an example analysis of the reaction H$_2$ + Ca.
See example.ipynb notebook for detailed explanations on functionality. The analysis.md is an example usage of pandas to analyze a large dataset to create distribution and rate of formation plots.
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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