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mosdef-hub / foyer

A package for atom-typing as well as applying and disseminating forcefields
https://foyer.mosdef.org
MIT License
120 stars 78 forks source link

Standerize the use of elements using ele #391

Closed umesh-timalsina closed 3 years ago

umesh-timalsina commented 3 years ago

Is there a reason we are sub-classing Element from openMMin some avenues in the code base as well as using parmed's periodic table for inferring elements in some other avenues in the code base? It seems to me that a lot of this can be standardized using ele.

daico007 commented 3 years ago

the parmed and openmm element are from the old implementation since gmso and ele does not exist. and I think we should replace them soon to eventually move away from parmed an openmm