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robashaw / libecpint

A C++ library for the efficient evaluation of integrals over effective core potentials.
MIT License
28 stars 15 forks source link

Patch 3 update #23

Closed robashaw closed 3 years ago

robashaw commented 3 years ago

This includes several minor updates to the documentation, resolving issue #19. There is a fix to a bug in RadialIntegral::type1 where the start and end of quadrature can be overridden for higher angular momentum functions; this resolves issue #21. Finally, adjusts the precision of the hessian tests, resolving issue #14.

codecov[bot] commented 3 years ago

Codecov Report

Merging #23 (5d8b317) into master (30dd517) will increase coverage by 0.11%. The diff coverage is n/a.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #23      +/-   ##
==========================================
+ Coverage   89.62%   89.73%   +0.11%     
==========================================
  Files          19       19              
  Lines        1956     1958       +2     
==========================================
+ Hits         1753     1757       +4     
+ Misses        203      201       -2
Impacted Files Coverage Δ
src/lib/gaussquad.cpp 89.79% <0.00%> (ø)
src/lib/radial_quad.cpp 83.75% <0.00%> (+1.47%) :arrow_up:

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