Closed gustavojra closed 2 years ago
Merging #14 (8f04082) into main (df5dd64) will not change coverage. The diff coverage is
100.00%
.
@@ Coverage Diff @@
## main #14 +/- ##
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Coverage 88.35% 88.35%
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Files 16 16
Lines 1322 1322
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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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Hi! Did this improve the performance? Cheers
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.
That's great! You're welcome :)
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 ofStaticArrays
andUniful
as suggested here #4