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JuliaMolSim / EmpiricalPotentials.jl

Empirical interatomic potentials with Julia, AtomsBase and AtomsCalculators
MIT License
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Empirical Potentials vs AtomsCalculators #8

Closed cortner closed 4 months ago

cortner commented 4 months ago

What should be in EmpiricalPotentials and what should be in AtomsCalculators?

For example, I would like to implement a new model that is specifies a site potential. In order to leverage the generic implementation available in EmpiricalPotentials I now need to depend on all of EmpiricalPotentials. It may be better to have to rely solely on AtomsCalculators which gives a more light-weight dependency, but also doesn't pre-assume the nature of my model (it is not an empirical potential but an ML potential).

I don't think there is a huge urgency to decide on this organizational question, since we are still in the experimentation phase. But it would be good to jot down some thoughts.

Maybe spinning out a package such as InteratomicPotentialsCore or something along those lines?

cortner commented 4 months ago

It seems we have a similar situation here as with AtomsBase - a debate whether AtomsBase and AtomsCalculators should be purely interfaces, or whether they should also provide reference implementations.

We are such a small community that I think we should also provide reference implementations so that we minimize duplication or work. But it is obviously not my decision.

cortner commented 4 months ago

moved to AtomsCalculatorsUtilities