mkite-vasp 0.1.0

mkite_vasp is a plugin to execute VASP calculations using mkite

mkite_vasp

mkite_conformer is a plugin that helps running DFT calculations using VASP. The plugin uses pymatgen and custodian to create the VASP inputs using Python, as well as running and monitoring the VASP calculation. As an example, this plugin implements recipes such as relaxation and single-point calculations.

Documentation

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

Installation

To install mkite_vasp, use pip:

pip install mkite_vasp

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

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

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