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Use mctc-lib Wigner-Seitz cell and cutoff-based EEQBC lattice sums - #75

Merged
awvwgk merged 2 commits into
grimme-lab:mainfrom
timchem1508:periodic_fix
Oct 26, 2026
Merged

awvwgk merged 2 commits into
grimme-lab:mainfrom
timchem1508:periodic_fix

Fix import order for mstore in test_wignerseitz module

5c2011b
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Codecov / codecov/project failed Oct 26, 2026 in 1s

30.68% (-20.90%) compared to 282626e

View this Pull Request on Codecov

30.68% (-20.90%) compared to 282626e

Details

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 30.68%. Comparing base (282626e) to head (5c2011b).
⚠️ Report is 29 commits behind head on main.

Additional details and impacted files
@@             Coverage Diff             @@
##             main      #75       +/-   ##
===========================================
- Coverage   51.57%   30.68%   -20.90%     
===========================================
  Files          18        2       -16     
  Lines        1648      176     -1472     
  Branches      746       72      -674     
===========================================
- Hits          850       54      -796     
+ Misses        390       85      -305     
+ Partials      408       37      -371     

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