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Adds local CCSD(T) energy #173

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Adds local CCSD(T) energy #173

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basilib
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@basilib basilib commented Aug 30, 2024

Adds local CCSD(T) correction supporting UHF, RHF, molecules and solids.

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codecov bot commented Aug 30, 2024

Codecov Report

Attention: Patch coverage is 82.77154% with 46 lines in your changes missing coverage. Please review.

Project coverage is 71.57%. Comparing base (0df8a9e) to head (20e4f66).
Report is 11 commits behind head on master.

Files with missing lines Patch % Lines
vayesta/ewf/ccsd_t.py 82.35% 34 Missing and 11 partials ⚠️
vayesta/ewf/fragment.py 66.66% 0 Missing and 1 partial ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##           master     #173      +/-   ##
==========================================
+ Coverage   71.19%   71.57%   +0.38%     
==========================================
  Files         156      157       +1     
  Lines       20781    21139     +358     
  Branches     3430     3479      +49     
==========================================
+ Hits        14795    15131     +336     
- Misses       5114     5119       +5     
- Partials      872      889      +17     
Flag Coverage Δ
71.56% <82.77%> (?)

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@ghb24
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ghb24 commented Aug 31, 2024

Can we get a test + example for this PR?

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