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Add conformer-ensemble thermochemistry helpers - #80

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galjos merged 2 commits into
mainfrom
ensemble-thermochemistry
Jul 6, 2026
Merged

Add conformer-ensemble thermochemistry helpers#80
galjos merged 2 commits into
mainfrom
ensemble-thermochemistry

Tighten ensemble wording, test negative temperature

ba3c8ef
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Codecov / codecov/project succeeded Jul 6, 2026 in 0s

96.92% (+0.06%) compared to 89dd177

View this Pull Request on Codecov

96.92% (+0.06%) compared to 89dd177

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 96.92%. Comparing base (89dd177) to head (ba3c8ef).

Additional details and impacted files
@@            Coverage Diff             @@
##             main      #80      +/-   ##
==========================================
+ Coverage   96.85%   96.92%   +0.06%     
==========================================
  Files          26       28       +2     
  Lines        1655     1689      +34     
==========================================
+ Hits         1603     1637      +34     
  Misses         52       52              

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