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openmm / NNPOps

High-performance operations for neural network potentials
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Full listing of available operations? #95

Open Linux-cpp-lisp opened 1 year ago

Linux-cpp-lisp commented 1 year ago

Hi all,

Thanks very much for making this development effort public and modular!

Is there a listing somewhere here of the primitive operations that are provided by NNPOps (not the high level entire ANI implementation), with some indication of their intended uses / when one might expect a speedup?

RaulPPelaez commented 1 year ago

There is nothing like that at the moment, AFAIK. I believe we should definitely work towards that. This is an actively developed research project, and its constantly changing nature has hindered the construction of a formal documentation. Maybe an automatic documentation framework could be a good compromise, such as Doxygen. Any thoughts about this?