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Properly sort the pair list when there are duplicated i-j pairs #35

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merged 1 commit into from
Jan 24, 2025

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@Luthaf Luthaf commented Jan 24, 2025

Fix #34.

We keep track of how far the list has been sorted, and start looking
for the next permutation there instead of where a given loop ended up
@Luthaf Luthaf merged commit c9d5320 into main Jan 24, 2025
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@Luthaf Luthaf deleted the fix-sorting branch January 24, 2025 17:37
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ase neighborlist is not always sorted
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