Migrate to OpenFF Evaluator

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 handles the migration from propertyestimator to openff-evaluator:

[X] Update to use the new syntax and convenience functions
[X] Swap to pandas DataFrame objects when filtering / processing data to take advantage of the improved evaluator pandas support and for (in some cases) large performance improvements.