Add LightStructureEnvironments.from_structure_environments() fallback…

… value if `ce_and_neighbors` is None (materialsproject#3002)

* LightStructureEnvironments.from_structure_environments() add fallback value if ce_and_neighbors is None (closes materialsproject#2756)

* add StructureEnvironmentsTest.test_from_structure_environments() to prevent future regression

pymatgen/analysis/chemenv/coordination_environments/structure_environments.py

@@ -1604,7 +1604,7 @@ def from_structure_environments(cls, strategy, structure_environments, valences=
                 else:
                     csm = None
                 ce_dict["csm"] = csm
-                ce_dict["permutation"] = ce_and_neighbors["ce_dict"]["permutation"]
+                ce_dict["permutation"] = (ce_and_neighbors.get("ce_dict") or {}).get("permutation")
                 site_ces.append(ce_dict)
                 # Neighbors
                 neighbors = ce_and_neighbors["neighbors"]

pymatgen/analysis/chemenv/coordination_environments/tests/test_structure_environments.py

@@ -12,10 +12,12 @@
     MultiWeightsChemenvStrategy,
     SimplestChemenvStrategy,
 )
+from pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder import LocalGeometryFinder
 from pymatgen.analysis.chemenv.coordination_environments.structure_environments import (
     LightStructureEnvironments,
     StructureEnvironments,
 )
+from pymatgen.core import Structure
 from pymatgen.core.periodic_table import Species
 from pymatgen.util.testing import PymatgenTest
 
@@ -250,6 +252,18 @@ def test_light_structure_environments(self):
             assert lse_multi.coordination_environments[isite][0]["ce_fraction"] == pytest.approx(1.0)
             assert lse_multi.coordination_environments[isite][0]["ce_symbol"] == "T:4"
 
+    def test_from_structure_environments(self):
+        # https://github.com/materialsproject/pymatgen/issues/2756
+        mp_id = "mp-554015"
+        struct = Structure.from_file(PymatgenTest.TEST_FILES_DIR / f"{mp_id}.json.gz")
+        strategy = SimplestChemenvStrategy(distance_cutoff=1.4, angle_cutoff=0.3)
+        local_geom_finder = LocalGeometryFinder()
+        local_geom_finder.setup_structure(structure=struct)
+        envs = local_geom_finder.compute_structure_environments()
+
+        lse = LightStructureEnvironments.from_structure_environments(strategy=strategy, structure_environments=envs)
+        assert len(lse.coordination_environments) == len(struct)
+
 
 if __name__ == "__main__":
     unittest.main()