mirror of
https://github.com/ANL-CEEESA/LLEPE.git
synced 2025-12-06 09:58:52 -06:00
Added r-squared printout to parity plot. Fixed default optimizer to detect number of dimensions and update bounds to match.
This commit is contained in:
2
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2
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@@ -3,6 +3,7 @@
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