mkite-catalysis 0.1.0

plugin to deal with surface- and catalysis-related operations in mkite

mkite_catalysis

mkite_catalysis is a plugin to run catalysis-related recipes with mkite. As of now, the plugin has the following recipes implemented: surface cutting, supercell generation, and combinatorial adsorption, implemented with the help of pymatgen.

Documentation

General tutorial for mkite and its plugins are available in the main documentation. Complete API documentation is pending.

Installation

To install mkite_catalysis, use pip:

pip install mkite_catalysis

Alternatively, for a development version, clone this repo and install it in editable form:

pip install -U git+https://github.com/mkite-group/mkite_catalysis

Contributions

Contributions to the entire mkite suite are welcomed. You can send a pull request or open an issue for this plugin or either of the packages in mkite. When doing so, please adhere to the Code of Conduct in the mkite suite.

The mkite package was created by Daniel Schwalbe-Koda [e-mail].

Citing mkite

If you use mkite in a publication, please cite the following paper:

@article{mkite2023,
    title = {mkite: A distributed computing platform for high-throughput materials simulations},
    author = {Schwalbe-Koda, Daniel},
    year = {2023},
    journal = {arXiv:2301.08841},
    doi = {10.48550/arXiv.2301.08841},
    url = {https://doi.org/10.48550/arXiv.2301.08841},
    arxiv={2301.08841},
}

License

The mkite suite is distributed under the following license: Apache 2.0 WITH LLVM exception.

All new contributions must be made under this license.

SPDX: Apache-2.0, LLVM-exception

LLNL-CODE-848161