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FermiQC / Molecules.jl

Library that handles atom structures as XYZ files and properties derived from it.
MIT License
13 stars 10 forks source link

fixed nuclear repulsion gradient #16

Closed hfmull closed 2 years ago

hfmull commented 2 years ago

Original function overconverted units. E was already converted to bohr within the loop.

gustavojra commented 2 years ago

Who was the dumb bitch that wrote the original code?

codecov[bot] commented 2 years ago

Codecov Report

Merging #16 (795ce8e) into main (9a47ee6) will not change coverage. The diff coverage is 0.00%.

@@           Coverage Diff           @@
##             main      #16   +/-   ##
=======================================
  Coverage   88.35%   88.35%           
=======================================
  Files          16       16           
  Lines        1322     1322           
=======================================
  Hits         1168     1168           
  Misses        154      154
Impacted Files Coverage Δ
src/Properties.jl 70.37% <0.00%> (ø)

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