Feat/parameterizer interface

orionarcher / pymatgen-io-openmm

A Pymatgen IO module for setting up OpenMM simulations.

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Feat/parameterizer interface #22

Open annamarieweber opened 1 year ago

annamarieweber commented 1 year ago

creating a new pull request bc my fork got messed up so this was easier to do. Still have some final cleanup to do but the functionality is all there.

review-notebook-app[bot] commented 1 year ago

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