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Patch 0.13.1.0 #24

Merged

ifilot merged 2 commits into master from develop

Nov 11, 2023

Owner

ifilot commented Nov 11, 2023

Fixed a bug in the FosterBoys class wherein only the last optimization was returned and not the best one
Removed unnecessary const-ness of Fgamma functions
Added Fgamma-cached variant for repulsion integrals based on a suggestion as found here, yet no difference in execution speed is observed, concluding that this operation is far from rate-limiting.


          Fixing bug in FB and adding Fgamma-cached variant of repulsion integr…

76e643d

…al evaluation

ifilot added bug documentation labels

ifilot self-assigned this


          Re-adding benzene to the test-suite

a6fd4bf

ifilot merged commit dc975e8 into master

8 checks passed

ifilot deleted the develop branch

November 11, 2023 19:42

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