add test for reduce formula

materialsproject · Jan 25, 2025 · 7e895c5 · 7e895c5
1 parent 39a761d
commit 7e895c5
Showing 1 changed file with 7 additions and 1 deletion.
diff --git a/tests/core/test_composition.py b/tests/core/test_composition.py
@@ -12,7 +12,7 @@
 from pytest import approx
 
 from pymatgen.core import Composition, DummySpecies, Element, Species
-from pymatgen.core.composition import ChemicalPotential, CompositionError
+from pymatgen.core.composition import ChemicalPotential, CompositionError, reduce_formula
 from pymatgen.util.testing import PymatgenTest
 
 
@@ -860,6 +860,12 @@ def test_isotopes(self):
         assert "Deuterium" in [elem.long_name for elem in composition.elements]
 
 
+def test_reduce_formula():
+    assert reduce_formula({"Li": 2, "Mn": 4, "O": 8}) == ("LiMn2O4", 2)
+    assert reduce_formula({"Li": 4, "O": 4}) == ("LiO", 4)
+    assert reduce_formula({"Zn": 2, "O": 2, "H": 2}) == ("ZnHO", 2)
+
+
 def test_composition_error():
     error = CompositionError("Composition error")
     assert isinstance(error, CompositionError)