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openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.
MIT License
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[Mixture] Benchmark and Optimization Analysis #69

Closed SimonBoothroyd closed 4 years ago

SimonBoothroyd commented 4 years ago

Description

This PR attempts to unify and expand upon the benchmark and optimization analysis scripts.

In particular, all core extraction, analysis, and plotting functions have been moved out of the study scripts and into the main library.

Plotting has also been migrated to seaborn for better looking plots.

Status