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FermiQC / Molecules.jl

Library that handles atom structures as XYZ files and properties derived from it.
MIT License
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Atom struct simplified #14

Closed gustavojra closed 2 years ago

gustavojra commented 2 years ago

the Atom struct now does not enforce static types.

This allows users to use custom types for xyz arrays for example. This will be useful for automatic differentiation and also allows for the usage of StaticArrays and Uniful as suggested here #4

codecov[bot] commented 2 years ago

Codecov Report

Merging #14 (8f04082) into main (df5dd64) will not change coverage. The diff coverage is 100.00%.

@@           Coverage Diff           @@
##             main      #14   +/-   ##
=======================================
  Coverage   88.35%   88.35%           
=======================================
  Files          16       16           
  Lines        1322     1322           
=======================================
  Hits         1168     1168           
  Misses        154      154
Impacted Files Coverage Δ
src/Molecules.jl 100.00% <100.00%> (ø)
src/Parse.jl 88.09% <100.00%> (ø)

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diegozea commented 2 years ago

Hi! Did this improve the performance? Cheers

gustavojra commented 2 years ago

Hi @diegozea,

Yes, I'm playing around with some integral computations in GaussianBasis.jl and using static arrays for the XYZ was actually very beneficial. Thanks for the suggestion.

diegozea commented 2 years ago

That's great! You're welcome :)