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Version 0.0.1 (re-release for Zenodo DOI)

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@espottesmith espottesmith released this 03 Nov 14:56
· 32 commits to main since this release

Initial release; workflows for diverse Jaguar calculations (including single-point, geometry optimization, frequency analysis, transition-state optimization) as well as AutoTS calculations. Output parsing, "builders" and MongoDB database interface, based on the Materials Project software suite.