Moving the coordination number to mctc-lib #71
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awvwgk
requested changes
Nov 10, 2024
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Sure. I moved the update of the GH actions to (#72). I am mostly interested if you think that mctc-lib is the right place for the coordination numbers. |
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #71 +/- ##
==========================================
- Coverage 69.79% 68.48% -1.32%
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Files 64 77 +13
Lines 8618 9674 +1056
Branches 2579 3045 +466
==========================================
+ Hits 6015 6625 +610
- Misses 782 885 +103
- Partials 1821 2164 +343 ☔ View full report in Codecov by Sentry. |
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It would be quite beneficial to have a centralized place to calculate the CN since it appears in all of our projects (xtb, tblite, dftd4, dftd3, multicharge, DRACO, ...). Moreover, there are now several different CNs based on slight variations of the counting function, which must be integrated in several places.
mctc-libmight be the right spot since it is purely based on the structure, but I am open to alternatives (@awvwgk, @Albkat, @marvinfriede). As an example, I moved the tblite implementation to the mctc-lib. This also includes the cutoffs for periodicity and part of the data sections (maybe we should move the whole as literature radii and EN are also frequently used).If we should do this, I will still clean up a few things in the CN (i.e. rename the gfn CN to dexp for double exponential) to make it general.