pyEQL 1.1.3__tar.gz → 1.1.5__tar.gz

{pyeql-1.1.3 → pyeql-1.1.5}/CHANGELOG.md

@@ -5,6 +5,20 @@ All notable changes to this project will be documented in this file.
 The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
 
+## [1.1.5] - 2024-07-28
+
+### Fixed
+
+- `Solution`: Hotfix to remove a stray `assert` statement in `_adjust_charge_balance`
+  that would sometimes cause errors in`pH` charge balancing.
+
+## [1.1.4] - 2024-07-28
+
+### Fixed
+
+- `Solution`: Fix a bug in`pH` charge balancing that erroneously prevented charge
+  balancing from occurring in certain cases, and raised an error.
+
 ## [1.1.3] - 2024-07-28
 
 ### Fixed

{pyeql-1.1.3/src/pyEQL.egg-info → pyeql-1.1.5}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pyEQL
-Version: 1.1.3
+Version: 1.1.5
 Summary: A python interface for solution chemistry
 Author-email: Ryan Kingsbury <kingsbury@princeton.edu>
 Project-URL: Docs, https://pyeql.readthedocs.io/

{pyeql-1.1.3 → pyeql-1.1.5}/docs/changelog.md

@@ -5,6 +5,20 @@ All notable changes to this project will be documented in this file.
 The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
 
+## [1.1.5] - 2024-07-28
+
+### Fixed
+
+- `Solution`: Hotfix to remove a stray `assert` statement in `_adjust_charge_balance`
+  that would sometimes cause errors in`pH` charge balancing.
+
+## [1.1.4] - 2024-07-28
+
+### Fixed
+
+- `Solution`: Fix a bug in`pH` charge balancing that erroneously prevented charge
+  balancing from occurring in certain cases, and raised an error.
+
 ## [1.1.3] - 2024-07-28
 
 ### Fixed

{pyeql-1.1.3 → pyeql-1.1.5}/src/pyEQL/solution.py

@@ -2306,11 +2306,8 @@ class Solution(MSONable):
                 start_imbalance = C_hplus - K_W / C_hplus
                 new_imbalance = start_imbalance - cb
                 # calculate the new concentration of H+ that will balance the charge
-                # solve H^2 - new_imbalance H - K_W  = 0, so a=1, b=-new_imbalance, c=-K_W
-                # check b^2 - 4ac; are there any real roots?
-                if new_imbalance**2 - 4 * 1 * K_W < 0:
-                    self.logger.error("Cannot balance charge by adjusting pH. The imbalance is too large.")
-                    return
+                # solve H^2 - new_imbalance H - K_W  = 0, so a=1, b=-new_imbalance, c=-K_W. Note that this is guaranteed to have real roots as
+                # b^2-4ac > 0
                 new_hplus = max(
                     [
                         (new_imbalance + np.sqrt(new_imbalance**2 + 4 * 1 * K_W)) / 2,
@@ -2319,7 +2316,6 @@ class Solution(MSONable):
                 )
                 self.set_amount("H+", f"{new_hplus} mol/L")
                 self.set_amount("OH-", f"{K_W/new_hplus} mol/L")
-                assert np.isclose(self.charge_balance, 0, atol=atol), f"{self.charge_balance}"
                 return
 
             z = self.get_property(self._cb_species, "charge")

{pyeql-1.1.3 → pyeql-1.1.5/src/pyEQL.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pyEQL
-Version: 1.1.3
+Version: 1.1.5
 Summary: A python interface for solution chemistry
 Author-email: Ryan Kingsbury <kingsbury@princeton.edu>
 Project-URL: Docs, https://pyeql.readthedocs.io/