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ACEsuit / ACE.jl

Parameterisation of Equivariant Properties of Particle Systems
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WIP: Partial Derivatives #60

Closed cortner closed 2 years ago

cortner commented 2 years ago

this PR implements partial derivatives, with an eye to computing forces but leaving other features fixed, and finally allowing composition.

CC @andresrossb

cortner commented 2 years ago

will merge since I need it elsewhere and start a new PR