Fix alter.unbunch tests

hexane360 · Jan 12, 2024 · 4ace406 · 4ace406
1 parent d927da9
commit 4ace406
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diff --git a/atomlib/alter.py b/atomlib/alter.py
@@ -38,6 +38,7 @@ def unbunch(structure: HasAtomsT, threshold: float = 0.4, *,
         tree = KDTree(coords, compact_nodes=False, balanced_tree=False)
 
         pairs = tree.query_pairs(threshold, output_type='ndarray')
+        pairs.sort(axis=0, kind='quicksort')  # required to ensure deterministicity
         for (i, j) in pairs:
             v_ij = coords[j] - coords[i]
             r = numpy.linalg.norm(v_ij)