pyEQL 1.3.0__py3-none-any.whl → 1.3.2__py3-none-any.whl

pyEQL/solution.py

@@ -651,7 +651,7 @@ class Solution(MSONable):
         a0 = a1 = b0 = b1 = 0
 
         # retrieve the parameters for the delta G equations
-        params = self.get_property(salt.formula, "model_parameters.viscosity_eyring")
+        params = None if salt is None else self.get_property(salt.formula, "model_parameters.viscosity_eyring")
         if params is not None:
             a0 = ureg.Quantity(params["a0"]["value"]).magnitude
             a1 = ureg.Quantity(params["a1"]["value"]).magnitude
@@ -662,11 +662,16 @@ class Solution(MSONable):
             temperature = self.temperature.to("degC").magnitude
             G_123 = a0 + a1 * (temperature) ** 0.75
             G_23 = b0 + b1 * (temperature) ** 0.5
+
+            # calculate the cation mole fraction
+            # x_cat = self.get_amount(cation, "fraction")
+            x_cat = self.get_amount(salt.cation, "fraction").magnitude
         else:
             # TODO - fall back to the Jones-Dole model! There are currently no eyring parameters in the database!
             # proceed with the coefficients equal to zero and log a warning
-            self.logger.warning(f"Viscosity coefficients for {salt.formula} not found. Viscosity will be approximate.")
+            self.logger.warning(f"Appropriate viscosity coefficients werenot found. Viscosity will be approximate.")
             G_123 = G_23 = 0
+            x_cat = 0
 
         # get the kinematic viscosity of water, returned by IAPWS in m2/s
         nu_w = self.water_substance.nu
@@ -678,10 +683,6 @@ class Solution(MSONable):
         # get the MW of water
         MW_w = self.get_property(self.solvent, "molecular_weight").magnitude
 
-        # calculate the cation mole fraction
-        # x_cat = self.get_amount(cation, "fraction")
-        x_cat = self.get_amount(salt.cation, "fraction").magnitude
-
         # calculate the kinematic viscosity
         nu = np.log(nu_w * MW_w / MW) + 15 * x_cat**2 + x_cat**3 * G_123 + 3 * x_cat * G_23 * (1 - 0.05 * x_cat)
 
@@ -1571,7 +1572,11 @@ class Solution(MSONable):
             # # use only the predominant species for each element
             components = {}
             for el, lst in self.get_components_by_element().items():
-                components[lst[0]] = self.get_total_amount(el, "mol").magnitude
+                component = lst[0]
+                ion = Ion.from_formula(component)
+                el_no_oxi_state = el.split("(")[0]
+                nu_el = ion.get_el_amt_dict()[el_no_oxi_state]
+                components[component] = self.get_total_amount(el, "mol").magnitude / nu_el
             # add H+ and OH-, which would otherwise be excluded
             for k in ["H[+1]", "OH[-1]"]:
                 if self.components.get(k):

{pyeql-1.3.0.dist-info → pyeql-1.3.2.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pyEQL
-Version: 1.3.0
+Version: 1.3.2
 Summary: A python interface for solution chemistry
 Author-email: Ryan Kingsbury <kingsbury@princeton.edu>
 License-Expression: LGPL-3.0-or-later

{pyeql-1.3.0.dist-info → pyeql-1.3.2.dist-info}/RECORD

@@ -6,7 +6,7 @@ pyEQL/functions.py,sha256=xevJri40Boi_k6JMgzL-HY3ExztbI2uto0soS9OV5ko,11451
 pyEQL/py.typed,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pyEQL/salt_ion_match.py,sha256=r60dsgBjfhzUCM2BvUIQTF6C37XTpuM5JI2F1t3Dc5A,4074
 pyEQL/solute.py,sha256=no00Rc3tRfHmyht4wm2UXA1KZhKC45tWMO5QEkZY6yg,5140
-pyEQL/solution.py,sha256=qP9w_bXRm3sjFksMPo4XqAcJH2FufmmlrIir7hUpnkM,112869
+pyEQL/solution.py,sha256=y_u-rAbHHvwhh6resQleZFkFGgwU5Euy7hswOUSXX-A,113136
 pyEQL/utils.py,sha256=dMkLhFFgvL2zUgGvEZ-gtJ8ZtVO7JB2JtEnFM839ELU,7380
 pyEQL/database/geothermal.dat,sha256=kksnfcBtWdOTpNn4CLXU1Mz16cwas2WuVKpuMU8CaVI,234230
 pyEQL/database/llnl.dat,sha256=jN-a0kfUFbQlYMn2shTVRg1JX_ZhLa-tJ0lLw2YSpLU,751462
@@ -18,9 +18,9 @@ pyEQL/presets/rainwater.yaml,sha256=QG3aol2Z5HwLj-s6frN7hYNQr01qw_HR2h5f4BdAvVc,
 pyEQL/presets/seawater.yaml,sha256=Kts0vAmXSPvPzy_PJpx0RR2uSt40izxp-687Qi02oro,843
 pyEQL/presets/urine.yaml,sha256=Zpcr2Dp7xZrlLqzYk4UcMyWXlNrd2AFUexWpb8k9FEg,679
 pyEQL/presets/wastewater.yaml,sha256=zJcpp9Ye4hIw6iInsdV5bgjTNuJ8oAUVimsUgZXlG-w,502
-pyeql-1.3.0.dist-info/licenses/AUTHORS.md,sha256=vm40bLDv3LLqNiY0QrMfs7j8eBFg6x-5OPcu5cH4G3o,633
-pyeql-1.3.0.dist-info/licenses/LICENSE.txt,sha256=2Zf1F7RzbpeposgIxUydpurqNCMoMgDi2gAB65_GjwQ,969
-pyeql-1.3.0.dist-info/METADATA,sha256=JlfgJBpRaUHufqtTY4Tgjd8LEQwED7nuX7vzjTJs4To,6108
-pyeql-1.3.0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-pyeql-1.3.0.dist-info/top_level.txt,sha256=QMOaZjCAm_lS4Njsjh4L0B5aWnJFGQMYKhuH88CG1co,6
-pyeql-1.3.0.dist-info/RECORD,,
+pyeql-1.3.2.dist-info/licenses/AUTHORS.md,sha256=vm40bLDv3LLqNiY0QrMfs7j8eBFg6x-5OPcu5cH4G3o,633
+pyeql-1.3.2.dist-info/licenses/LICENSE.txt,sha256=2Zf1F7RzbpeposgIxUydpurqNCMoMgDi2gAB65_GjwQ,969
+pyeql-1.3.2.dist-info/METADATA,sha256=rod9vN7mMTcoDJF77NHcNVZGuNPZNHqeBajStoKGFjQ,6108
+pyeql-1.3.2.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+pyeql-1.3.2.dist-info/top_level.txt,sha256=QMOaZjCAm_lS4Njsjh4L0B5aWnJFGQMYKhuH88CG1co,6
+pyeql-1.3.2.dist-info/RECORD,,