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Psi4: implement thermochemistry#1415

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berquist merged 7 commits intocclib:masterfrom
berquist:psi4-thermochemistry
Apr 28, 2024
Merged

Psi4: implement thermochemistry#1415
berquist merged 7 commits intocclib:masterfrom
berquist:psi4-thermochemistry

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@berquist berquist added the Psi label Apr 28, 2024
@berquist berquist added this to the v2.0a milestone Apr 28, 2024
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codecov bot commented Apr 28, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 81.62%. Comparing base (adc2b1d) to head (de9185c).
Report is 1 commits behind head on master.

Additional details and impacted files
@@            Coverage Diff             @@
##           master    #1415      +/-   ##
==========================================
+ Coverage   81.60%   81.62%   +0.01%     
==========================================
  Files          73       73              
  Lines       14964    14980      +16     
==========================================
+ Hits        12212    12228      +16     
  Misses       2752     2752              

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@berquist berquist marked this pull request as ready for review April 28, 2024 05:28
@berquist berquist merged commit b245b97 into cclib:master Apr 28, 2024
@berquist berquist deleted the psi4-thermochemistry branch April 28, 2024 05:38
@berquist berquist modified the milestones: v2.0a, v1.8.2 Oct 4, 2024
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