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atomate has implementations of FireWorks workflows for Materials Science

Project description

# <img alt=”atomate” src=”docs_rst/_static/atomate_logo_small.png” width=”250”>

atomate is a software for computational materials science that contains pre-built workflows to compute and analyze the properties of materials.

If you find atomate useful, please encourage its development by citing the following paper in your research output:

` 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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Filename, size & hash SHA256 hash help File type Python version Upload date
atomate-0.8.2.tar.gz (2.8 MB) Copy SHA256 hash SHA256 Source None Aug 10, 2018

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