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Move coordination number to mctc-lib #47

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merged 5 commits into from
Mar 19, 2025

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thfroitzheim
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PR to move the coordination number to the mctc-lib (see PR #71 there). This avoids duplicated code in all our projects and makes the addition of new coordination numbers simpler. The full functionality and all tests were moved to mctc-lib. Additionally, I added the resulting coordination number object to the multicharge type as it is specific for each EEQ model.

This PR starts as a draft pointing to the mctc-lib branch until it is merged.

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codecov bot commented Mar 17, 2025

Codecov Report

Attention: Patch coverage is 88.37209% with 5 lines in your changes missing coverage. Please review.

Project coverage is 50.10%. Comparing base (282626e) to head (cbb1912).
Report is 11 commits behind head on main.

Files with missing lines Patch % Lines
src/multicharge/model.F90 0.00% 0 Missing and 3 partials ⚠️
src/multicharge/param.f90 33.33% 0 Missing and 2 partials ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main      #47      +/-   ##
==========================================
- Coverage   51.57%   50.10%   -1.48%     
==========================================
  Files          18       15       -3     
  Lines        1648     1483     -165     
  Branches      746      671      -75     
==========================================
- Hits          850      743     -107     
+ Misses        390      378      -12     
+ Partials      408      362      -46     

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@thfroitzheim thfroitzheim marked this pull request as ready for review March 19, 2025 16:11
@thfroitzheim
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This should now also be ready. We will have to fix the mctc-lib version for the next release, but mctc-lib has to be released first.

@thfroitzheim thfroitzheim merged commit 13e1dfc into grimme-lab:main Mar 19, 2025
8 of 9 checks passed
@thfroitzheim thfroitzheim deleted the ncoord branch March 19, 2025 19:26
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2 participants