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The Alchemiops roadmap it is likely to add more and more fast primitives over time and people who want to use them will wrap things from alchemiops into their own packages proliferating lots of interfaces to the same code. Centralizing the interface here with SumModel (vs SumCalculator for ASE) just reduces the additional effort for people to compose there models. For example every package I follow had to cut a release on the 0.2.0 -> 0.3.0 alchemiops breaking change. It's much less maintainence to have just one TorchSim Model for each primitive that needs to be fixed in such instances.
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featureEntirely new features, not improvements to existing ones
2 participants
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Leverage #464 to add electrostatics from Alchemiops
merge #530 and #531 into main first then merge #464 then finally this can be merged.