pyEQL 1.1.3__py3-none-any.whl → 1.1.5__py3-none-any.whl

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.dist-info → pyEQL-1.1.5.dist-info}/METADATA

@@ -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.dist-info → pyEQL-1.1.5.dist-info}/RECORD

@@ -5,7 +5,7 @@ pyEQL/equilibrium.py,sha256=YCtoAJSgn1WC9NJnc3H4FTJdKQvogsvCuj7HqlKMtww,8307
 pyEQL/functions.py,sha256=nc-Hc61MmW-ELBR1PByJvQnELxM7PZexMHbU_O5-Bnw,10584
 pyEQL/salt_ion_match.py,sha256=0nCZXmeo67VqcyYWQpPx-81hjSvnsg8HFB3fIyfjW_k,4070
 pyEQL/solute.py,sha256=no00Rc3tRfHmyht4wm2UXA1KZhKC45tWMO5QEkZY6yg,5140
-pyEQL/solution.py,sha256=LwlfY6Q19QEcY8MJpP_mcJgEw0ohNaGfAqAiqhdPmU8,116022
+pyEQL/solution.py,sha256=0eaPmI3bm_ipGyXtZCcQQ5kuA8Bv_0DBYZeZZ3eWXYk,115758
 pyEQL/utils.py,sha256=DWLtNm71qw5j4-jqBp5v3LssEjWgJnVvI6a_H60c5ic,6670
 pyEQL/database/geothermal.dat,sha256=kksnfcBtWdOTpNn4CLXU1Mz16cwas2WuVKpuMU8CaVI,234230
 pyEQL/database/llnl.dat,sha256=jN-a0kfUFbQlYMn2shTVRg1JX_ZhLa-tJ0lLw2YSpLU,751462
@@ -17,10 +17,10 @@ pyEQL/presets/rainwater.yaml,sha256=S0WHZNDfCJyjSSFxNFdkypjn2s3P0jJGCiYIxvi1ibA,
 pyEQL/presets/seawater.yaml,sha256=oryc1CkhRz20RpWE6uiGiT93HoZnqlB0s-0PmBWr3-U,843
 pyEQL/presets/urine.yaml,sha256=0Njtc-H1fFRo7UhquHdiSTT4z-8VZJ1utDCk02qk28M,679
 pyEQL/presets/wastewater.yaml,sha256=jTTFBpmKxczaEtkCZb0xUULIPZt7wfC8eAJ6rthGnmw,502
-pyEQL-1.1.3.dist-info/AUTHORS.md,sha256=K9ZLhKFwZ2zLlFXwN62VuUYCpr5T6n4mOUCUHlytTUs,415
-pyEQL-1.1.3.dist-info/COPYING,sha256=Ww2oUywfFTn242v9ksCgQdIVSpcMXJiKKePn0GFm25E,7649
-pyEQL-1.1.3.dist-info/LICENSE.txt,sha256=2Zf1F7RzbpeposgIxUydpurqNCMoMgDi2gAB65_GjwQ,969
-pyEQL-1.1.3.dist-info/METADATA,sha256=aDLyZrhXd2laVUiJ6drgt4RFSvlptOPxLEo9xrkaR40,6096
-pyEQL-1.1.3.dist-info/WHEEL,sha256=Wyh-_nZ0DJYolHNn1_hMa4lM7uDedD_RGVwbmTjyItk,91
-pyEQL-1.1.3.dist-info/top_level.txt,sha256=QMOaZjCAm_lS4Njsjh4L0B5aWnJFGQMYKhuH88CG1co,6
-pyEQL-1.1.3.dist-info/RECORD,,
+pyEQL-1.1.5.dist-info/AUTHORS.md,sha256=K9ZLhKFwZ2zLlFXwN62VuUYCpr5T6n4mOUCUHlytTUs,415
+pyEQL-1.1.5.dist-info/COPYING,sha256=Ww2oUywfFTn242v9ksCgQdIVSpcMXJiKKePn0GFm25E,7649
+pyEQL-1.1.5.dist-info/LICENSE.txt,sha256=2Zf1F7RzbpeposgIxUydpurqNCMoMgDi2gAB65_GjwQ,969
+pyEQL-1.1.5.dist-info/METADATA,sha256=TXDkdGyqFqh4LJfyOFtcqlbRnNh87kySnIPAKzUE1k8,6096
+pyEQL-1.1.5.dist-info/WHEEL,sha256=Rp8gFpivVLXx-k3U95ozHnQw8yDcPxmhOpn_Gx8d5nc,91
+pyEQL-1.1.5.dist-info/top_level.txt,sha256=QMOaZjCAm_lS4Njsjh4L0B5aWnJFGQMYKhuH88CG1co,6
+pyEQL-1.1.5.dist-info/RECORD,,

{pyEQL-1.1.3.dist-info → pyEQL-1.1.5.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: setuptools (71.1.0)
+Generator: setuptools (72.0.0)
 Root-Is-Purelib: true
 Tag: py3-none-any