mkite-core 0.1.0

distributed computing for high-throughput materials simulation

mkite-core: essentials for mkite

mkite_core offers a set of tools for the mkite suite. For example, it provides essential classes for recipes, plugins, and midware for models. mkite_core also offers some I/O support for interfacing mkite with other packages, such as rdkit.

Documentation

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

Installation

mkite_core is essential to run all other components of mkite. To install this package, use pip:

pip install mkite_core

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

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

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