AtomsCalculators.jl interface

[Alexsp32]

JuliaMolSim has built a Calculator framework to work with AtomsBase and similar packages. We should be able to convert back and forth between the two.

• Add a new model type for anything implementing AtomsCalculators.jl’s high-level interface.
• Generate an AtomsCalculators interface for all NQCModels.ClassicalModel types.
• Unit tests for a computationally efficient example.
• Create an entry in the full size models page about interoperability with AtomsCalculators.
• Create a separate documentation page with examples of forward and back integration with AtomsCalculators.jl.

[Alexsp32]

@copilot Please finish the remaining two points in the PR description.

[Copilot]

@Alexsp32 I've opened a new pull request, #69, to work on those changes. Once the pull request is ready, I'll request review from you.

[htsnowden]

This seems like cool functionality. It seems like you have made a new model. Do you also want to embed current models to allow for the interface to work on all current models?

[Alexsp32]

Yep, the PR includes conversion in both directions, so anything Classical now also has compatibility with AtomsCalculators.jl / AtomsBase.

I didn't do this for QuantumModels because I'm not aware of a standard for how to return multi-state energies and forces, but you could get single states from a QuantumModel with the AdiabaticStateSelector.