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KingsburyLab / pyEQL

A Python library for solution chemistry
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Fix charge balancing error and dependency housekeeping #142

Closed rkingsbury closed 2 months ago

rkingsbury commented 2 months ago

Summary

Fixes #141 . This was ultimately caused by a subtle problem with charge balancing when elements with multiple oxidation states (at least, as recognized by oxi_state_guesses) were present in the Solution.

codecov[bot] commented 2 months ago

Codecov Report

Attention: Patch coverage is 58.33333% with 10 lines in your changes missing coverage. Please review.

Project coverage is 81.37%. Comparing base (671078e) to head (70af876). Report is 10 commits behind head on main.

:exclamation: Current head 70af876 differs from pull request most recent head edb828c

Please upload reports for the commit edb828c to get more accurate results.

Files Patch % Lines
src/pyEQL/activity_correction.py 62.50% 3 Missing :warning:
src/pyEQL/engines.py 40.00% 2 Missing and 1 partial :warning:
src/pyEQL/equilibrium.py 33.33% 2 Missing :warning:
src/pyEQL/solution.py 60.00% 2 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #142 +/- ## ========================================== - Coverage 81.47% 81.37% -0.11% ========================================== Files 9 9 Lines 1425 1428 +3 Branches 294 295 +1 ========================================== + Hits 1161 1162 +1 - Misses 224 225 +1 - Partials 40 41 +1 ```

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