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ACEsuit / ACE.jl

Parameterisation of Equivariant Properties of Particle Systems
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N Body energy #37

Closed davkovacs closed 3 years ago

davkovacs commented 3 years ago

Might not be the most elegant way of doing this, but I think it works. Takes a PIPotential, an Atoms object and a Body order as arguments and returns the contribution to the energy of the correct basis functions.

davkovacs commented 3 years ago

I have cleaned up according to our discussion, ready to merge (except for the JuLIP version part)

davkovacs commented 3 years ago

Thank you for the feedback, and being patient, I am learning how to do all this, as I am doing these changes. I think I have changed everything as requested.

cortner commented 3 years ago

sorry I dropped the ball on this.