[Mixture] Adds Initial Fitting Options for Pure and Mixture Studies

openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.

MIT License

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Closed SimonBoothroyd closed 4 years ago

SimonBoothroyd commented 4 years ago

This PR adds the initial training sets and fitting options for the pure data only and the mixture data only studies.