cowley-sro-parameters 2.0.0

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Cowley short range order parameter modifier

This repository contains an OVITO modifier that calculates the Cowley short range order parameters from a precomputed bond topology, as well as a modifier for creating a bond topology from a set of nearest neighbors.

For use in a standalone Python script:

pip install cowley_sro_parameters

This code is intended to also interface with OVITO Pro, but this feature has not been tested. With OVITO Pro, you can install this modifier into your OVITO interface with:

ovitos -m pip install --user cowley_sro_parameters

An example of this repository used in a standalone script is in the example/ directory. This package is a derivative of a larger work on vacancy concentration. If you find this package useful, please cite our work on vacancy concentration as well as the repository itself:

@misc{jeffries_sro_parameters,
    author={Jacob Jeffries},
    title={Cowley SRO Parameters Modifier},
    howpublished={\url{https://github.com/muexly/cowley_sro_parameters}},
    year={2023}
}

Acknowledgements

The work was supported by the grant DE-SC0022980 funded by the U.S. Department of Energy, Office of Science.