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Add missing convenience wrappers for energy, force, etc.

Open jameskermode opened this issue 6 years ago • 3 comments
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import JuLIP.forces, JuLIP.gradient, JuLIP.energy
gradient(calc::ASE.ASECalculator, at::Atoms) = gradient(calc, ASE.ASEAtoms(at))
forces(calc::ASE.ASECalculator, at::Atoms) = forces(calc, ASE.ASEAtoms(at))
energy(calc::ASE.ASECalculator, at::Atoms) = energy(calc, ASE.ASEAtoms(at))

jameskermode avatar Apr 12 '19 09:04 jameskermode

plus maybe stress too

jameskermode avatar Apr 12 '19 09:04 jameskermode

Thanks you - in general I think ASE.jl needs an overhaul.

The question is whether to wait until quippy can be incorporated into this and make it all based on py3

cortner avatar Apr 12 '19 10:04 cortner

That's fair - although much of what we're doing doesn't use quippy at all, so we could move to Py3 already which will increase pressure on me to finish that conversion.

jameskermode avatar Apr 12 '19 12:04 jameskermode