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ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
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np.random.choice for selecting pre-fit subset for multihead fine tune doesn't accept a list of Atoms #447

Closed bernstei closed 3 weeks ago

bernstei commented 3 weeks ago

This call to np.random.choice https://github.com/ACEsuit/mace/blob/e4ac49818c9dc581c5167155b7b659bca0c9064e/mace/cli/fine_tuning_select.py#L243-L246 gives an error about the argument having to be 1D, because it refuses to accept a list of iterables. Instead, you have to pass a list of integers and use them as indices into the list.

Also, it should probably have replace=False