Fix bug that overwrote REF_* keys when those were the explicitly specified keys for the training reference quantities

ACEsuit / mace

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

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Fix bug that overwrote REF_* keys when those were the explicitly specified keys for the training reference quantities #403

Closed bernstei closed 2 months ago

bernstei commented 2 months ago

Current code stores calculator quantities in REF_* keys, but then following code overwrites those keys even if they were the explicitly passed-in keys, not the values extracted from the calculator.

This PR fixes this bug, and also stores in _REF_*, following the (vague) convention that a key starting with _ is for internal use.