Decouple forcefield from atomtyping step

mosdef-hub / foyer

A package for atom-typing as well as applying and disseminating forcefields

https://foyer.mosdef.org

MIT License

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Decouple forcefield from atomtyping step #467

Closed umesh-timalsina closed 2 years ago

umesh-timalsina commented 3 years ago

PR Summary:

This PR introduces AtomTypingRulesProvider, which is a data storage python class, holding only the information necessary for atomtyping engine to run. This is one of the many steps necessary to remove the dependecy on openmm we currently have.