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Add missing convenience wrappers for energy, force, etc. #9

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jameskermode opened this issue Apr 12, 2019 · 3 comments
Open

Add missing convenience wrappers for energy, force, etc. #9

jameskermode opened this issue Apr 12, 2019 · 3 comments

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@jameskermode
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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
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plus maybe stress too

@cortner
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cortner commented Apr 12, 2019

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

@jameskermode
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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.

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