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KingsburyLab / pyEQL

A Python library for solution chemistry
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NativeEOS: ensure equilibrate does not change solvent mass #118

Closed rkingsbury closed 5 months ago

rkingsbury commented 5 months ago

This PR fixes an issue in which repeated calls to equilibrate when using NativeEOS or PHREEQCEOS would change the mass of the Solution slightly. This was attributed to the fact that pyEQL and PHREEQC use slightly different molecular weights for water.

codecov[bot] commented 5 months ago

Codecov Report

Attention: Patch coverage is 81.81818% with 2 lines in your changes are missing coverage. Please review.

Project coverage is 82.19%. Comparing base (934db1f) to head (f275c06). Report is 1 commits behind head on main.

Files Patch % Lines
src/pyEQL/engines.py 81.81% 1 Missing and 1 partial :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #118 +/- ## ========================================== - Coverage 82.28% 82.19% -0.09% ========================================== Files 10 10 Lines 1456 1460 +4 Branches 293 294 +1 ========================================== + Hits 1198 1200 +2 - Misses 220 221 +1 - Partials 38 39 +1 ```

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