Fix geometric mean error in HOOMD forcefield #727
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Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## main #727 +/- ##
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- Coverage 92.05% 92.04% -0.01%
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Files 66 66
Lines 6353 6352 -1
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- Hits 5848 5847 -1
Misses 505 505
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Thanks for working on this @marjanAlbouye! We should probably have a unit test where at least one of the sigmas and/or epsilons are zero. |
…so into hoomd_ff_geometric_mean
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…so into hoomd_ff_geometric_mean
daico007
approved these changes
May 10, 2023
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This PR fixes the error raised by
statistics.geometric_mean()when sigma or epsilon parameters are zero. Statistics package uses the logscale equation to calculate geometric mean but that only works for non-zero positive values, because ln(0) is undefined.This PR uses the non logarithmic equation for calculating the geometric mean.