atomate has implementations of FireWorks workflows for Materials Science
Project description
# <img alt=”atomate” src=”https://raw.githubusercontent.com/hackingmaterials/atomate/main/docs_rst/_static/atomate_logo_small.png” width=”250”>
[](https://github.com/hackingmaterials/atomate/actions/workflows/test.yml) [](https://pypi-hypernode.com/project/atomate) [](https://pypi-hypernode.com/project/atomate) [](https://python.org/downloads)
atomate is a software for computational materials science that contains pre-built workflows to compute and analyze the properties of materials.
Website (including documentation): https://hackingmaterials.github.io/atomate/
Help/Support: https://discuss.matsci.org/c/atomate
If you find atomate useful, please encourage its development by citing the following paper in your research output:
`txt Mathew, K., Montoya, J. H., Faghaninia, A., Dwarakanath, S., Aykol, M., Tang, H., Chu, I., Smidt, T., Bocklund, B., Horton, M., Dagdelen, J., Wood, B., Liu, Z.-K., Neaton, J., Ong, S. P., Persson, K., Jain, A., Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows. Comput. Mater. Sci. 139, 140-152 (2017). `
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