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Issue: #193
numpy.polyfit
is far better thanscipy.interpolate.interp1d
Done (from task list):
_generate_mev_to_nm_function()
: handle the case where there are really short peaks at surface or between valid peaks (ignore missing peaks or use the longest streak of non-zeroish peaks)Future TODO:
ElementSimulation.calculate_espe()
uses multiple recoils for some reason, includingself.optimization_recoils[0]
. Check if a single recoil can be safely used instead.)PropertySavingWidget
, which doesn't work well on individual variables). As a quick fix, linear optimization could be the new default selection.