matador: a Python library for analysing, curating and performing high-throughput density-functional theory calculations

Python Submitted 27 July 2020Published 27 October 2020
Review

Editor: @jgostick (all papers)
Reviewers: @mkhorton (all reviews), @srmnitc (all reviews)

Authors

Matthew L. Evans (0000-0002-1182-9098), Andrew J. Morris (0000-0001-7453-5698)

Citation

Evans et al., (2020). matador: a Python library for analysing, curating and performing high-throughput density-functional theory calculations. Journal of Open Source Software, 5(54), 2563, https://doi.org/10.21105/joss.02563

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density-functional theory ab initio crystal structure prediction materials discovery databases castep quantum espresso mongodb

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ISSN 2475-9066