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Psi4 adapter#519

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kfir4444 wants to merge 27 commits intoReactionMechanismGenerator:mainReactionMechanismGenerator/ARC:mainfrom kfir4444:psi4_dev_newkfir4444/ARC:psi4_dev_newCopy head branch name to clipboard

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Commits

Commits on Nov 27, 2022

• added psi4 to determine_ess

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  4b5559e

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• Test: determine_ess

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  4e934e6

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• updated psi4 adapter

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  a5883b0

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• Test: psi4 adapter

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  0779bed

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• added psi4 to many locations

  Show description for 33b248a
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  33b248a

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• Added psi4 to parse_frequencies

  kfir4444

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  2fbd59c

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• added psi4 to parse_normal_mode_displacement

  kfir4444

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  accc97b

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• added psi4 to identify_ess

  kfir4444

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  12189c2

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• Test: parse_frequencies

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  a4dda22

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• Test parse_normal_mode_displacement

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  a7fd517

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• moved default_incore_adapters

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  75bac26

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• added psii4 submit script

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  2bb3fd1

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• psi4 output file for testing.

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  0ebb383

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• !f thermo demo

  kfir4444

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  3cb5f6c

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• added psi4 install script

  kfir4444

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  2af5472

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• added psi4 to install_all

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  27399d6

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• !f submit.p

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  e0f2d76

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• !f scheduler

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  a453ee9

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• !f psi4

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  9367ac7

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• !f psi4

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  1c71002

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• added psi4 installation to makefile

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  4a08fff

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• !f submit

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  9702662

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• !f psi4 autoinstaller

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  3fe89cb

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• debugg local

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  1c9bcb6

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• added xtb to default_incore_adapters

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  3e5bd94

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• debugging thermodemo

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  b4fd444

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• !f settings

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  ee00e38

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