Missing methods for ASEAtoms compatibility

[jameskermode]

Would you be happy to add the following method:

energy(calc::ASE.ASECalculator, at::JuLIP.Atoms) = energy(calc, ASE.ASEAtoms(at))

and the same for forces, stress etc? It would make code which has to call ASECalculators more convenient. Should it go in ASE.jl or JuLIP.jl?

cc. @SMakri

[cortner]

Should go into ASE.jl

[cortner]

And the analogue with a non-ASE calculator and ASEAtoms

[cortner]

I can donut later or Stela can make a PR?

[jameskermode]

Sounds good. minimise!() is a bit more difficult as it modifies the atoms object in place, so copying the input won't work - do you have an idea for that?

[SMakri]

This is probably silly, but what does "PR" stand for?

[cortner]

Pull request

[jameskermode]

I suppose this would work:

function minimise!(at::ASEAtoms, ...) 
    jat = JuLIP.Atoms(at)
    minimise!(jat, ...)
    set_dofs!(at, dofs(jat))
end function

[cortner]

I need to look at minimise!. Let’s see