dict_to_array (in multi-head-finetune) does not ensure E0s are in correct order

ACEsuit / mace

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

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Open bernstei opened 2 months ago

bernstei commented 2 months ago

The multi-head-finetune branch does not fix the order of the E0s in the situation where the E0s dict does not contain sub-dicts for each "theory" https://github.com/ACEsuit/mace/blob/f552d6c89b5f19365706580c12d2dadf4a6a6ed4/mace/tools/scripts_utils.py#L231

Probably want something like

ordered_keys = sorted([int(k) for k in data.keys()])
return np.array([data[k] for k in ordered_keys])