Move coordination number and common data to mctc-lib and add DFT-D4S #237
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #237 +/- ##
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- Coverage 71.84% 71.00% -0.84%
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Files 158 143 -15
Lines 19626 18927 -699
Branches 6639 6638 -1
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- Hits 14101 13440 -661
+ Misses 2252 2198 -54
- Partials 3273 3289 +16 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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I had to update the version of DFT-D4 used in tblite to be consistent with the updated multicharge (otherwise we would use two different versions). With this, I also introduced the new D4S feature and integrated it into the parameter toml file (so far, no method uses it as default). I also added tests for the dispersion, specifically the potential, which was never tested (also not in DFT-D4). |
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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, the common data (electronegativity and radii) were moved to mctc-lib.
This PR starts as a draft pointing to the mctc-lib branch until it is merged.