diff --git a/atomlib/alter.py b/atomlib/alter.py index dcf2865..e908ac8 100644 --- 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) diff --git a/tests/baseline_files/unbunched.xyz b/tests/baseline_files/unbunched.xyz index 759e246..ebd1699 100644 --- a/tests/baseline_files/unbunched.xyz +++ b/tests/baseline_files/unbunched.xyz @@ -1,2509 +1,2509 @@ 2507 Lattice="100.00000000 0.00000000 0.00000000 0.00000000 100.00000000 0.00000000 0.00000000 0.00000000 5.00000000" -C 24.60639319 73.58897542 4.21673340 -C 60.12751576 92.17722856 0.00000000 -C 98.78412888 59.33626130 0.00000000 -C 23.27369586 97.85263017 4.61083689 -C 27.63871550 53.02371305 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