mark slabs test xfail per pmg bug

Open-Catalyst-Project · Apr 26, 2024 · 228f4a4 · 228f4a4
1 parent 702c236
commit 228f4a4
Showing 1 changed file with 7 additions and 2 deletions.
diff --git a/tests/test_bulk.py b/tests/test_bulk.py
@@ -74,7 +74,9 @@ def test_unique_slab_enumeration(self):
             assert slab not in seen
             seen.append(slab)
 
-        # pymatgen-2023.5.10 + ase 3.22.1
+        # pymatgen bug see https://github.com/materialsproject/pymatgen/issues/3747
+        if len(slabs) == 15:
+            pytest.xfail(f"Number of generated slabs {len(slabs)} is off due to pymatgen bug!")
         assert len(slabs) == 14
 
         with open(self.precomputed_path, "wb") as f:
@@ -86,7 +88,10 @@ def test_precomputed_slab(self):
         precomputed_slabs = self.bulk.get_slabs(
             precomputed_slabs_dir=precomputed_slabs_dir
         )
-        # pymatgen-2023.5.10 + ase 3.22.1
+
+        if len(precomputed_slabs) == 15:
+            pytest.xfail(f"Number of generated slabs {len(precomputed_slabs)} is off due to pymatgen bug!")
+
         assert len(precomputed_slabs) == 14
 
         slabs = self.bulk.get_slabs()