Add test for reduced formula

WMD-group · Nov 30, 2024 · 1805282 · 1805282
1 parent 30d7f8b
commit 1805282
Showing 1 changed file with 8 additions and 0 deletions.
diff --git a/smact/tests/test_structure.py b/smact/tests/test_structure.py
@@ -242,6 +242,14 @@ def test_as_py_struct(self):
 
         self.assertEqual(s1_pym, py_structure)
 
+    def test_reduced_formula(self):
+        """Test the reduced formula method."""
+        s1 = SmactStructure.from_file(os.path.join(files_dir, "CaTiO3.txt"))
+        s2 = SmactStructure.from_file(os.path.join(files_dir, "NaCl.txt"))
+
+        self.assertEqual(s1.reduced_formula(), "CaTiO3")
+        self.assertEqual(s2.reduced_formula(), "NaCl")
+
 
 class StructureDBTest(unittest.TestCase):
     """Test StructureDB interface."""