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KingsburyLab / pyEQL

A Python library for solution chemistry
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equilibrate(): fix charge balancing bugs in Native and PhreeqC engines #82

Closed rkingsbury closed 9 months ago

rkingsbury commented 9 months ago

Sometimes, equilibrate would mess up the charge balance even when a solution was initially electroneutral. This was especially true when balance_charge was equal to something other than pH

codecov[bot] commented 9 months ago

Codecov Report

Attention: 1 lines in your changes are missing coverage. Please review.

Comparison is base (96ae8b0) 78.50% compared to head (e25a3ec) 78.89%.

Files Patch % Lines
src/pyEQL/engines.py 94.44% 0 Missing and 1 partial :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #82 +/- ## ========================================== + Coverage 78.50% 78.89% +0.39% ========================================== Files 10 10 Lines 1442 1450 +8 Branches 249 252 +3 ========================================== + Hits 1132 1144 +12 + Misses 274 272 -2 + Partials 36 34 -2 ```

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