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Removing OMP reduction for multidimensional arrays seems to avoid the issue in #23.

Moreover, I moved the json-fortran wrap file generated by mctc-lib to gitignore.

@thfroitzheim thfroitzheim linked an issue Mar 13, 2025 that may be closed by this pull request
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codecov bot commented Mar 13, 2025

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 48.93%. Comparing base (282626e) to head (998488a).
Report is 13 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main      #45      +/-   ##
==========================================
- Coverage   51.57%   48.93%   -2.65%     
==========================================
  Files          18       15       -3     
  Lines        1648     1502     -146     
  Branches      746      696      -50     
==========================================
- Hits          850      735     -115     
+ Misses        390      380      -10     
+ Partials      408      387      -21     

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@thfroitzheim
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Replaces all reductions with private allocation and critical summation.

@thfroitzheim thfroitzheim merged commit 307a942 into grimme-lab:main Apr 2, 2025
8 of 9 checks passed
@thfroitzheim thfroitzheim deleted the omp-fix branch April 2, 2025 20:49
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Segfault for large systems

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