fix: size legacy RDF bins from the smallest box edge - #199
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The legacy bin setup derived the bin count from the largest box edge while both histogram kernels discard every pair beyond half the smallest edge. For non-cubic boxes this emitted a tail of bins that could never be filled and normalized the curve over a range the kernels never count, fabricating zero g(r) rows and large negative pair-count residuals. Deriving the count from the global minimum edge matches the kernel cutoff and the general path; cubic parity fixtures are unaffected.
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## dev #199 +/- ##
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Coverage 93.94% 93.94%
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Files 177 177
Lines 9227 9227
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Hits 8668 8668
Misses 559 559
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The legacy bin setup used the largest box edge while both kernels cut off at half the smallest edge, so for non-cubic boxes the histogram carried structurally empty tail bins and the differential column fabricated values over a range the kernel never counted. Both reductions now use
min, matching_infer_r_maxand the kernels.The added test pins a hand-computed two-atom expectation in a 20x20x60 box for both the Python and compiled kernels. The cubic parity SHA256 fixtures are unchanged.
Fixes #198.