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choderalab / chiron

Differentiable Markov Chain Monte Carlo
https://github.com/choderalab/chiron/wiki
MIT License
14 stars 1 forks source link

enable support for mixed systems #10

Closed chrisiacovella closed 7 months ago

chrisiacovella commented 7 months ago

Currently, several parts of code will only work for monatomic systems, which has been fine thus far for initial setup and testing. In particular, the LJ potential (and underlying neighbor list/pair list algorithms) do not really consider the species of a pair.

This of course should be straight forward to improve, it simply is a matter of determining how we wish to expose the pairs of particles from the neighborlist/pairlist for use by the potentials. Clearly, this information will be necessary for the not yet implemented NNPs which are our target, so it certainly worthwhile to now address for the LJ system, as it will require some small changes to API of the neighbor list /pair lists.

chrisiacovella commented 7 months ago

Neighbor list and pair list routines were updated, but I still need to mockup some basic functionality for testing a multicomponent LJ system.