changes following update to pmg.Ion

setup.cfg

@@ -54,7 +54,7 @@ install_requires =
     numpy
     scipy
     pint
-    pymatgen>=2022.0.17
+    pymatgen>2022.8.10
     iapws
     monty
     maggma

src/pyEQL/solute.py

@@ -19,6 +19,8 @@
 import numpy as np
 from pymatgen.core.ion import Ion
 
+from pyEQL.utils import standardize_formula
+
 
 @dataclass
 class Datum:
@@ -105,8 +107,8 @@ def from_formula(cls, formula: str):
         of the IonDoc.
         """
         pmg_ion = Ion.from_formula(formula)
-        rform = pmg_ion.reduced_formula
         f, factor = pmg_ion.get_reduced_formula_and_factor()
+        rform = standardize_formula(formula)
         charge = int(pmg_ion.charge)
         els = [str(el) for el in pmg_ion.elements]
         mw = f"{float(pmg_ion.weight / factor)} g/mol"  # weight is a FloatWithUnit

src/pyEQL/utils.py

@@ -29,11 +29,7 @@ def standardize_formula(formula: str):
         charge number will always be listed explicitly and 2) the charge number will be enclosed in square brackets to remove any ambiguity in the meaning of the formula. For example, 'Na+', 'Na+1', and 'Na[+]' will all
         standardize to "Na[+1]"
     """
-    rform = Ion.from_formula(formula).reduced_formula
-    # TODO - this is a workaround for a shortcoming of Ion that I would like to fix in pymatgen
-    if rform.split("(aq)")[0] in ["H", "O", "N", "F", "Cl"]:
-        rform = rform.split("(aq)")[0] + "2(aq)"
-    return rform
+    return Ion.from_formula(formula).reduced_formula
 
 
 class FormulaDict(UserDict):