Move coordination number and common data to mctc-lib#135
Move coordination number and common data to mctc-lib#135marvinfriede merged 10 commits intodftd3:mainfrom
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #135 +/- ##
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- Coverage 67.07% 66.75% -0.32%
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Files 34 33 -1
Lines 4687 4666 -21
Branches 1647 1646 -1
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- Hits 3144 3115 -29
- Misses 632 636 +4
- Partials 911 915 +4 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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awvwgk
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Can we reimplement the removed modules based on the new functionality in mctc_ncoord? This would ensure that we don't remove API features in a minor release.
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Yes, I can do that. I would use these modules then throughout the code. Still, we should remove it with a later 2.0.0 release (I will open an issue after this is done). |
awvwgk
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Looks good to me now.
Let's merge this once we have a new mctc-lib release with the full and final API, such that we don't need to depend on the latest git version.
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We can do that. The only remaining update that has to be reviewed before is in tblite, here. In the long term, we (@LSeidler and I) also think about pulling the periodic features (lattice vectors and Wigner-Seitz cell) out of the projects and into mctc-lib. But this shouldn't be a problem, since we can keep the API unchanged. |
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 moved the pairwise radii to mctc-lib as common data used in future projects at different places.
This PR starts as a draft pointing to the mctc-lib branch until it is merged.