revert Composition int support and test from int/float raises

materialsproject · Mar 20, 2024 · a630aed · a630aed
1 parent 7823bd1
commit a630aed
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Showing 2 changed files with 6 additions and 17 deletions.
diff --git a/pymatgen/core/composition.py b/pymatgen/core/composition.py
@@ -118,12 +118,9 @@ def __init__(self, *args, strict: bool = False, **kwargs) -> None:
         """
         # allow_negative must be popped from **kwargs due to *args ambiguity
         self.allow_negative = kwargs.pop("allow_negative", False)
-        if len(args) == 1 and isinstance(args[0], (int, float)):
-            # treat single integer/float as atomic number
-            elem_map = {get_el_sp(args[0]): 1}
         # it's much faster to recognize a composition and use the el_map than
         # to pass the composition to {}
-        elif len(args) == 1 and isinstance(args[0], Composition):
+        if len(args) == 1 and isinstance(args[0], Composition):
             elem_map = args[0]
         elif len(args) == 1 and isinstance(args[0], str):
             elem_map = self._parse_formula(args[0])  # type: ignore[assignment]

diff --git a/tests/core/test_composition.py b/tests/core/test_composition.py
@@ -141,9 +141,10 @@ def test_init(self):
         comp = Composition({"S": Composition.amount_tolerance / 2})
         assert len(comp.elements) == 0
 
-        # test from int/float
-        assert Composition(1) == Composition("H")
-        assert Composition(2.0) == Composition("He")
+        # test Composition from int/float raises
+        for val in (1, 2.5):
+            with pytest.raises(ValueError, match=f"Can't parse Element or Species from {val}"):
+                Composition(val)
 
     def test_str_and_repr(self):
         test_cases = [
@@ -164,16 +165,7 @@ def test_str_and_repr(self):
             assert repr(Composition(comp)) == expected["repr"]
 
     def test_average_electroneg(self):
-        electro_negs = (
-            2.7224999999999997,
-            2.4160000000000004,
-            2.5485714285714285,
-            2.21,
-            2.718,
-            3.08,
-            1.21,
-            2.43,
-        )
+        electro_negs = (2.722499, 2.416000, 2.548571, 2.21, 2.718, 3.08, 1.21, 2.43)
         for elem, val in zip(self.comps, electro_negs):
             assert elem.average_electroneg == approx(val)