Catch symmetry errors in plot.spacegroups

pyiron · Oct 11, 2022 · aeee335 · aeee335
1 parent 6399911
commit aeee335
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Showing 2 changed files with 6 additions and 2 deletions.
diff --git a/pyiron_atomistics/atomistics/structure/structurestorage.py b/pyiron_atomistics/atomistics/structure/structurestorage.py
@@ -384,7 +384,10 @@ def get_crystal_system(num):
                 return "cubic"
 
         def extract(s):
-            spg = s.get_symmetry(symprec=symprec).spacegroup["Number"]
+            try:
+                spg = s.get_symmetry(symprec=symprec).spacegroup["Number"]
+            except:
+                spg = 1
             return {"space_group": spg, "crystal_system": get_crystal_system(spg)}
 
         return pd.DataFrame(map(extract, self._store.iter_structures()))

diff --git a/pyiron_atomistics/atomistics/structure/symmetry.py b/pyiron_atomistics/atomistics/structure/symmetry.py
@@ -373,5 +373,6 @@ def get_ir_reciprocal_mesh(
             is_time_reversal=is_time_reversal,
             symprec=self._symprec,
         )
-        if mesh is not None:
+        if mesh is None:
             raise SymmetryError(spglib.spglib.spglib_error.message)
+        return mesh