Implement explicit multi-element version of SNAP

cesmix-mit / InteratomicPotentials.jl

Contains methods and types for a variety interatomic potentials.

MIT License

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Implement explicit multi-element version of SNAP #12

Closed dallasfoster closed 2 years ago

dallasfoster commented 2 years ago

Strictly speaking, the SNAP implementation that is currently in InteratomicPotentials.jl is coded to handle the explicit multi-element version of SNAP (i.e., chemflag = True) but such code is not currently tested. We need to add testing to verify implementation.