fix np.random.choice issue when subselecting from pre-trained configs for multihead fine tune

ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

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Closed bernstei closed 3 weeks ago

bernstei commented 3 weeks ago

Don't apply np.random.choice to list(Atoms) since it thinks it's multiidimensional

closes #447