Avoid extrapolation in NEB fitting#1255
Merged
esoteric-ephemera merged 1 commit intomaterialsproject:mainfrom Jul 7, 2025
Merged
Avoid extrapolation in NEB fitting#1255esoteric-ephemera merged 1 commit intomaterialsproject:mainfrom
esoteric-ephemera merged 1 commit intomaterialsproject:mainfrom
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Codecov ReportAll modified and coverable lines are covered by tests ✅
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## main #1255 +/- ##
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Coverage 89.18% 89.18%
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Files 151 151
Lines 15735 15735
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Hits 14034 14034
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Great thanks for the bug fix! |
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While calculating the barrier for a NEB calculation based on a spline fit, the roots of the derivative may also be in a region outside the [0,1] interval and this may result in a much high barrier. For example one of the fits I got had this shape and the barrier value came from the outer peaks, while the NEB fitted data is of course only comprised in the [0,1] region:
To fix this it seems enough to specify to avoid extrapolation.