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Fix handling of very large CNs in weights #50

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merged 4 commits into from
Mar 28, 2024
Merged

Fix handling of very large CNs in weights #50

merged 4 commits into from
Mar 28, 2024

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marvinfriede
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For very large coordination numbers (larger than the provided in the reference systems), the weights become zero because of the exponential in the weighting function. The Fortran code has some logic for handling this edge case, which was added to this project too.

src/tad_dftd3/model.py Fixed Show fixed Hide fixed
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codecov bot commented Mar 28, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 100.00%. Comparing base (080ff84) to head (c162e77).

Additional details and impacted files
@@            Coverage Diff            @@
##              main       #50   +/-   ##
=========================================
  Coverage   100.00%   100.00%           
=========================================
  Files           17        18    +1     
  Lines          256       272   +16     
  Branches        23        23           
=========================================
+ Hits           256       272   +16     

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@marvinfriede marvinfriede merged commit df8963c into main Mar 28, 2024
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@marvinfriede marvinfriede deleted the fix-la-c6 branch March 28, 2024 15:52
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