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

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merged 1 commit into from
May 2, 2024

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bernstei
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@bernstei bernstei commented May 1, 2024

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.

specified keys for the training reference quantities
@ilyes319 ilyes319 merged commit 3502a2d into multi-head-interface May 2, 2024
@ilyes319 ilyes319 deleted the no_overwrite_REF_energy branch September 19, 2024 07:36
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