OpenFF QCSubmit

The OpenFF QCSubmit framework aims to facilitate curating and contributing new quantum chemical (QC) datasets to the QCArchive (or any other QCFractal instance), as well as to retrieve already computed datasets.

Installation

The latest version of OpenFF QCSubmit can be installed via conda:

conda install -c conda-forge openff-qcsubmit

Getting Started

The best place to get acquainted with the framework is through the examples provided with the documentation.

License

MIT. See the License File for more information.

Copyright

Copyright (c) 2019-2024, Open Force Field Initiative

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.1.