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switch from depth first to nx bfs algorithm #333

Merged
merged 3 commits into from
Aug 20, 2024
Merged

switch from depth first to nx bfs algorithm #333

merged 3 commits into from
Aug 20, 2024

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M-R-Schaefer
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The home made depth first search in the unwrapping code could get stuck in infinite recursion for pathological structures such as fullerenes.

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@Tetracarbonylnickel Tetracarbonylnickel left a comment

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looks good

@M-R-Schaefer M-R-Schaefer merged commit c1aeedb into main Aug 20, 2024
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@M-R-Schaefer M-R-Schaefer deleted the unwrap_fix branch August 20, 2024 11:37
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2 participants