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Looking good - a couple of suggestions from me.
…airPotentialEnergyValue.
Co-authored-by: RobBuchanan <106311829+RobBuchananCompPhys@users.noreply.github.com>
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This PR adds a
SpeciesKernelspecifically for the calculation of energies and forces within aSpecies, leaving the largerEnergyKernelandForceKernelclasses to focus exclusively onConfigurations. This involved a lot of (beneficial) refactoring along the way, so not the most interesting PR in the world, but will make subsequent required efforts onEnergyNodeand the intended absence ofForcesNodeway smaller.Oh, and we also remove
GeometryOptimisationModule- never used AFAIK.