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ReactionMechanismGenerator / ARC Public

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Psi4 adapter#519

Open

kfir4444 wants to merge 27 commits intoReactionMechanismGenerator:mainReactionMechanismGenerator/ARC:mainfrom

kfir4444:psi4_dev_newkfir4444/ARC:psi4_dev_newCopy head branch name to clipboard

Conversation Commits27 (27)Checks Files changed

Open

Psi4 adapter#519
kfir4444 wants to merge 27 commits intoReactionMechanismGenerator:mainfrom
kfir4444:psi4_dev_new

Commits

Commits on Nov 27, 2022

added psi4 to determine_ess
kfir4444
committed
Test: determine_ess
kfir4444
committed
updated psi4 adapter
kfir4444
committed
Test: psi4 adapter
kfir4444
committed
added psi4 to many locations
kfir4444
committed
Added psi4 to parse_frequencies
kfir4444
committed
added psi4 to parse_normal_mode_displacement
kfir4444
committed
added psi4 to identify_ess
kfir4444
committed
Test: parse_frequencies
kfir4444
committed
Test parse_normal_mode_displacement
kfir4444
committed
moved default_incore_adapters
kfir4444
committed
added psii4 submit script
kfir4444
committed
psi4 output file for testing.
kfir4444
committed
!f thermo demo
kfir4444
committed
added psi4 install script
kfir4444
committed
added psi4 to install_all
kfir4444
committed
!f submit.p
kfir4444
committed
!f scheduler
kfir4444
committed
!f psi4
kfir4444
committed
!f psi4
kfir4444
committed
added psi4 installation to makefile
kfir4444
committed
!f submit
kfir4444
committed
!f psi4 autoinstaller
kfir4444
committed
debugg local
kfir4444
committed
added xtb to default_incore_adapters
kfir4444
committed
debugging thermodemo
kfir4444
committed
!f settings
kfir4444
committed

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