Incompatibility with AtomsBase v0.5

[Alexsp32]

The package is currently not usable together with other packages that have updated to support AtomsBase v0.5.

[jameskermode]

Thanks for reporting. AtomsBase v0.5 introduced breaking changes by renaming bounding_box to cell_vectors. This will need a PR to ACEpotentials to fix - is that something you might be able to have a first go at? I will be willing to help.

[tjjarvinen]

Version 0.6 has AtomsBase v0.5 support, which you could try in the mean time.

[Alexsp32]

Thanks for reporting. AtomsBase v0.5 introduced breaking changes by renaming bounding_box to cell_vectors. This will need a PR to ACEpotentials to fix - is that something you might be able to have a first go at? I will be willing to help.

@jameskermode I've started this in #298, but ran into an issue with the package tests. There might be things to fix/update in other dependencies.

Version 0.6 has AtomsBase v0.5 support, which you could try in the mean time.

@tjjarvinen Thanks for the suggestion! Would models trained using v0.6 be able to carry over to v0.8 once updated, or would that require retraining twice?

[jameskermode]

DecoratedParticles.jl is also currently pinned to AtomsBase 0.4.0, so we would need to make similar changes there.

[tjjarvinen]

DecoratedParticles is only needed for testing, so there is no need to update that. The issue is that several packages use it for testing and instead of having separate Project.toml for testing they have added DecoratedParticles to the main Project.toml, which make it as a full dependency.

There are also other issues with ACEpotentials test that don't show up yet with #298 tests.

[tjjarvinen]

@tjjarvinen Thanks for the suggestion! Would models trained using v0.6 be able to carry over to v0.8 once updated, or would that require retraining twice?

v0.6 models wont work for v0.8. So, you need to remake them.

I can try to look for the internals and see how to fix this up. But the tests for ACEpotentials do need a heavier update to get them work with AtomsBase v0.5.

[tjjarvinen]

I am not sure that only ACEsuit/EquivariantModels.jl#38 is enough to fix this. So, would be a good idea to still keep this issue open.