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precise math #36

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loriab merged 3 commits into MolSSI:main from loriab:reviews

Sep 18, 2024

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loriab commented Sep 13, 2024 •

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point charge handling (only worked for psi4) disabled in core interface unless envvar QCMANYBODY_EMBEDDING_CHARGES=1
use math.fsum or numpy.sum for sum-over-molecular-subsystems

loriab added 2 commits

September 12, 2024 18:40


          hide embedding_charges

e1b2206


          use precise summation

18aff83

bennybp approved these changes

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          Update changelog.md

b1b9253

loriab merged commit b9a1c76 into MolSSI:main

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loriab deleted the reviews branch

September 18, 2024 17:10

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