pyEQL 0.12.2__py2.py3-none-any.whl → 0.14.0__py2.py3-none-any.whl

pyEQL/salt_ion_match.py

@@ -7,7 +7,7 @@ salts. This mapping is necessary because some parameters (such as activity
 coefficient data) can only be determined for salts (e.g. NaCl) and not individual
 species (e.g. Na+)
 
-:copyright: 2013-2023 by Ryan S. Kingsbury
+:copyright: 2013-2024 by Ryan S. Kingsbury
 :license: LGPL, see LICENSE for more details.
 
 """
@@ -25,22 +25,17 @@ class Salt(MSONable):
         Create a Salt object based on its component ions.
 
         Parameters:
-        ----------
-        cation, anion : str
-                Chemical formula of the cation and anion, respectively
+            cation, anion: (str) Chemical formula of the cation and anion, respectively.
 
-        Returns
-        -------
-        Salt : An object representing the properties of the salt
+        Returns:
+            Salt : An object representing the properties of the salt
 
         Examples:
-        --------
-        >>> Salt('Na+','Cl-').formula
-        'NaCl'
-
-        >>> Salt('Mg++','Cl-').formula
-        'MgCl2'
+            >>> Salt('Na+','Cl-').formula
+            'NaCl'
 
+            >>> Salt('Mg++','Cl-').formula
+            'MgCl2'
         """
         # create pymatgen Ion objects
         pmg_cat = Ion.from_formula(cation)
@@ -95,24 +90,21 @@ class Salt(MSONable):
     # Mg+2 is converted to monovalent complexes like MgOH+. Hence, the activity coefficients deviate a bit from
     # the published values.
     def get_effective_molality(self, ionic_strength):
-        """Calculate the effective molality according to [mistry]_.
+        r"""Calculate the effective molality according to [mistry]_.
 
-        .. math:: 2 I \\over (\\nu_+ z_+^2 + \\nu_- z_- ^2)
+        .. math:: 2 I \over (\nu_+ z_+^2 + \nu_- z_- ^2)
 
-        Parameters
-        ----------
-        ionic_strength: Quantity
-                        The ionic strength of the parent solution, mol/kg
+        Args:
+            ionic_strength: Quantity
+                The ionic strength of the parent solution, mol/kg
 
-        Returns
-        -------
-        Quantity: the effective molality of the salt in the parent solution
+        Returns:
+            Quantity: the effective molality of the salt in the parent solution
 
-        References
-        ----------
-        .. [mistry] Mistry, K. H.; Hunter, H. a.; Lienhard V, J. H. Effect of composition and nonideal solution behavior
-               on desalination calculations for mixed electrolyte solutions with comparison to seawater. Desalination
-               2013, 318, 34-47.
+        References:
+            .. [mistry] Mistry, K. H.; Hunter, H. a.; Lienhard V, J. H. Effect of composition and nonideal solution behavior
+                on desalination calculations for mixed electrolyte solutions with comparison to seawater. Desalination
+                2013, 318, 34-47.
         """
         m_effective = 2 * ionic_strength / (self.nu_cation * self.z_cation**2 + self.nu_anion * self.z_anion**2)
 

pyEQL/solute.py

@@ -7,7 +7,7 @@ ONLY those properties that DO NOT depend on solution composition.
 Solute properties such as activity coefficient or concentration
 that do depend on compsition are accessed via Solution class methods.
 
-:copyright: 2013-2023 by Ryan S. Kingsbury
+:copyright: 2013-2024 by Ryan S. Kingsbury
 :license: LGPL, see LICENSE for more details.
 
 """
@@ -32,19 +32,23 @@ class Datum:
 
     @property
     def magnitude(self):
+        """Return the numerical value of a Datum."""
         return float(self.value.split(" ")[0])
 
     @property
     def unit(self):
+        """Return the unit of a Datum."""
         return self.value.split(" ")[-1]
 
     @property
     def uncertainty(self):
+        """Return the uncertainty of a Datum."""
         if len(self.value.split(" ")) > 3:
             return float(self.value.split(" ")[2])
         return np.nan
 
     def as_dict(self):
+        """Return a dictionary representation of the Datum."""
         return dict(asdict(self).items())
 
 
@@ -55,9 +59,8 @@ class Solute:
     transport numbers, concentration, activity, etc.
 
     Args:
-        formula : str
-                    Chemical formula for the solute.
-                    Charged species must contain a + or - and (for polyvalent solutes) a number representing the net charge (e.g. 'SO4-2').
+        formula: Chemical formula for the solute. Charged species must contain a + or - and (for polyvalent solutes)
+            a number representing the net charge (e.g. 'SO4-2').
     """
 
     formula: str
@@ -137,6 +140,7 @@ class Solute:
         )
 
     def as_dict(self):
+        """Return a dictionary representation of the Solute."""
         return dict(asdict(self).items())
 
     # set output of the print() statement