Fix label propagation in Symmetry.from_spacegroup (#3527)

materialsproject · Dec 19, 2023 · 1dd74a8 · 1dd74a8
1 parent 36e289c
commit 1dd74a8
Show file tree

Hide file tree

Showing 2 changed files with 3 additions and 1 deletion.
diff --git a/pymatgen/core/structure.py b/pymatgen/core/structure.py
@@ -1097,7 +1097,7 @@ def from_spacegroup(
             for k, v in props.items():
                 all_site_properties[k].extend([v[idx]] * len(cc))
 
-        return cls(latt, all_sp, all_coords, site_properties=all_site_properties)
+        return cls(latt, all_sp, all_coords, site_properties=all_site_properties, labels=all_labels)
 
     @classmethod
     def from_magnetic_spacegroup(

diff --git a/tests/core/test_structure.py b/tests/core/test_structure.py
@@ -1307,8 +1307,10 @@ def test_from_spacegroup(self):
             ["Li", "O"],
             [[0.25, 0.25, 0.25], [0, 0, 0]],
             site_properties={"charge": [1, -2]},
+            labels=["A", "B"],
         )
         assert sum(s2.site_properties["charge"]) == 0
+        assert s2.labels == ["A", "A", "A", "A", "A", "A", "A", "A", "B", "B", "B", "B"]
 
         struct = Structure.from_spacegroup("Pm-3m", Lattice.cubic(3), ["Cs", "Cl"], [[0, 0, 0], [0.5, 0.5, 0.5]])
         assert struct.formula == "Cs1 Cl1"