Ion: default hydrates=False in reduced_formula (materialsproject#3350)

* Ion: default hydrates=False in reduced_formula --------- Co-authored-by: Janosh Riebesell <[email protected]>
JiQi535 · Oct 9, 2023 · 16c0dac · 16c0dac
1 parent cf3ae23
commit 16c0dac
Show file tree

Hide file tree

Showing 2 changed files with 7 additions and 8 deletions.
diff --git a/pymatgen/core/ion.py b/pymatgen/core/ion.py
@@ -92,7 +92,7 @@ def anonymized_formula(self) -> str:
         chg_str = charge_string(self._charge, brackets=False)
         return anon_formula + chg_str
 
-    def get_reduced_formula_and_factor(self, iupac_ordering: bool = False, hydrates: bool = True) -> tuple[str, float]:
+    def get_reduced_formula_and_factor(self, iupac_ordering: bool = False, hydrates: bool = False) -> tuple[str, float]:
         """Calculates a reduced formula and factor.
 
         Similar to Composition.get_reduced_formula_and_factor except that O-H formulas
@@ -183,10 +183,10 @@ def reduced_formula(self) -> str:
         charge is placed in brackets with the sign preceding the magnitude, e.g.,
         'Ca[+2]'. Uncharged species have "(aq)" appended, e.g. "O2(aq)".
         """
-        reduced_formula = super().reduced_formula
-        charge = self._charge / self.get_reduced_composition_and_factor()[1]
+        formula, factor = self.get_reduced_formula_and_factor()
+        charge = self._charge / factor
         chg_str = charge_string(charge)
-        return reduced_formula + chg_str
+        return formula + chg_str
 
     @property
     def alphabetical_formula(self) -> str:

diff --git a/tests/core/test_ion.py b/tests/core/test_ion.py
@@ -70,15 +70,14 @@ def test_special_formulas(self):
             ("C2H6O", "C2H5OH(aq)"),
             ("C3H8O", "C3H7OH(aq)"),
             ("C4H10O", "C4H9OH(aq)"),
-            ("Fe(OH)4+", "FeO2.2H2O[+1]"),
-            ("Zr(OH)4", "ZrO2.2H2O(aq)"),
+            ("Fe(OH)4+", "Fe(OH)4[+1]"),
+            ("Zr(OH)4", "Zr(OH)4(aq)"),
         ]
 
         for tup in special_formulas:
             assert Ion.from_formula(tup[0]).reduced_formula == tup[1]
 
-        assert Ion.from_formula("Fe(OH)4+").get_reduced_formula_and_factor(hydrates=False) == ("Fe(OH)4", 1)
-        assert Ion.from_formula("Zr(OH)4").get_reduced_formula_and_factor(hydrates=False) == ("Zr(OH)4", 1)
+        assert Ion.from_formula("Fe(OH)4+").get_reduced_formula_and_factor(hydrates=True) == ("FeO2.2H2O", 1)
         assert Ion.from_formula("Zr(OH)4").get_reduced_formula_and_factor(hydrates=True) == ("ZrO2.2H2O", 1)
         assert Ion.from_formula("O").get_reduced_formula_and_factor(hydrates=False) == ("O", 1)
         assert Ion.from_formula("O2").get_reduced_formula_and_factor(hydrates=False) == ("O2", 1)