add exeception test

materialsproject · Oct 6, 2024 · 3130299 · 3130299
1 parent 85b9739
commit 3130299
Showing 1 changed file with 10 additions and 0 deletions.
diff --git a/tests/io/lobster/test_outputs.py b/tests/io/lobster/test_outputs.py
@@ -647,6 +647,11 @@ def test_get_structure_with_charges(self):
         s2 = Structure.from_dict(structure_dict2)
         assert s2 == self.charge2.get_structure_with_charges(f"{VASP_IN_DIR}/POSCAR_MnO")
 
+    def test_exception(self):
+        structure_file = f"{VASP_IN_DIR}/POSCAR.AlN"
+        with pytest.raises(ValueError, match="CHARGE.LCFO.lobster charges are not sorted site wise"):
+            self.charge_lcfo.get_structure_with_charges(structure_filename=structure_file)
+
     def test_msonable(self):
         dict_data = self.charge2.as_dict()
         charge_from_dict = Charge.from_dict(dict_data)
@@ -1666,6 +1671,11 @@ def test_structure_with_grosspop(self):
         new_structure = self.grosspop1.get_structure_with_total_grosspop(f"{TEST_DIR}/POSCAR.SiO2")
         assert_allclose(new_structure.frac_coords, Structure.from_dict(struct_dict).frac_coords)
 
+    def test_exception(self):
+        structure_file = f"{VASP_IN_DIR}/POSCAR.AlN"
+        with pytest.raises(ValueError, match="The GROSSPOP.LCFO.lobster data is not site wise"):
+            self.grosspop_511_lcfo.get_structure_with_total_grosspop(structure_filename=structure_file)
+
     def test_msonable(self):
         dict_data = self.grosspop1.as_dict()
         grosspop_from_dict = Grosspop.from_dict(dict_data)