ENH: added implementation for committe (of models) approach as a Calculator, including TST

libAtoms / matscipy

Materials science with Python at the atomic-scale

http://libatoms.github.io/matscipy/

GNU Lesser General Public License v2.1

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ENH: added implementation for committe (of models) approach as a Calculator, including TST #145

Closed simonwengert closed 1 year ago

jameskermode commented 1 year ago

Thanks for the contribution! Haven’t checked the implementation carefully yet but as discussed on Slack in principle I think this would be a nice addition to matscipy.

I don’t want to add quippy as a dependency, however so would be important to find a way to test it which doesn’t require that.

@pastewka do you agree?

pastewka commented 1 year ago

I agree. We should avoid a quippy dependency. We also have an Atomistica dependency somewhere that we should probably remove.

pastewka commented 1 year ago

(PS: And yes, this is a nice addition to matscipy!)

jameskermode commented 1 year ago

many thanks @simonwengert! I'm happy to accept this. I left one optional query regarding whether the training data is still needed for the cut down LJ test case, but I'll be happy to merge without changing this if it's not possible or not convenient to address.