Move coordination number and common data to mctc-lib

[thfroitzheim]

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.

[codecov]

Codecov Report

Attention: Patch coverage is 33.33333% with 10 lines in your changes missing coverage. Please review.

Project coverage is 66.75%. Comparing base (395e2ff) to head (1fb787a).
Report is 1 commits behind head on main.

Files with missing lines	Patch %	Lines
src/dftd3/ncoord.f90	33.33%	4 Missing and 6 partials ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #135      +/-   ##
==========================================
- Coverage   67.07%   66.75%   -0.32%     
==========================================
  Files          34       33       -1     
  Lines        4687     4666      -21     
  Branches     1647     1646       -1     
==========================================
- Hits         3144     3115      -29     
- Misses        632      636       +4     
- Partials      911      915       +4     

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[awvwgk]

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.

[thfroitzheim]

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]

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.

[thfroitzheim]

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.