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IAlibay / MDRestraintsGenerator

Python code for generating Boresch restraints from MD simulations
GNU Lesser General Public License v3.0
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Regression failure for scipy>1.8 #41

Open IAlibay opened 2 years ago

IAlibay commented 2 years ago

The circmean & circvar methods have been changed in scipy, with the latter providing a normalised variance. Technically these now better reflect the way in which you calculate circular statistics, however this changes the weighting we had towards the combined variance (which in some ways highlights an issue with the maybe naive way in which we did things). This needs further investigation but I believe that the bond variance now has a greater contribution towards the summed variance.

For now we will pin to scipy<1.8, and then investigate how to move from here.

ale94mleon commented 3 months ago

Any news on this? SciPy is on v1.14.0