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Move coordination number to mctc-lib #47
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #47 +/- ##
==========================================
- Coverage 51.57% 50.10% -1.48%
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Files 18 15 -3
Lines 1648 1483 -165
Branches 746 671 -75
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- Hits 850 743 -107
+ Misses 390 378 -12
+ Partials 408 362 -46 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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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. |
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.