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Marcus development#267

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ssun30 wants to merge 21 commits intomainReactionMechanismGenerator/ReactionMechanismSimulator.jl:mainfrom marcus_developmentReactionMechanismGenerator/ReactionMechanismSimulator.jl:marcus_developmentCopy head branch name to clipboard

+325-298

Commits

Commits on Sep 24, 2024

• include electronchange in reaction reconstruction in phase

  

  mjohnson541

  authored and

  ssun30

  committed
  72d7299

• add Marcus kinetics type and allow dGrxn dependence of kinetics

  

  mjohnson541

  authored and

  ssun30

  committed
  839864d

• handle dGrxn and d dependence of reactions in interfaces and phase calculations

  

  mjohnson541

  authored and

  ssun30

  committed
  34b324b

• adapt Domains to dGrxn and d dependence of forward rate coefficient calculations

  

  mjohnson541

  authored and

  ssun30

  committed
  ce77897

• add a Marcus reaction to the ORR.rms mechanism for testing

  

  mjohnson541

  authored and

  ssun30

  committed
  b7571b8

• fix variable naminng

  

  mjohnson541

  authored and

  ssun30

  committed
  3a74a52

• Added reference potential to Arrheniusq

  ssun30

  committed
  955558b

• Fixed interfaces not setting phi correctly

  ssun30

  committed
  2784fc2

• Parser uses RMG if RDKit fails to get structure

  ssun30

  committed
  94a39b7

Commits on Oct 1, 2024

• Now runs CI upon pushing marcus_development

  ssun30

  committed
  855af5a

Commits on Nov 8, 2024

• fix getKc call in ReactiveInternalInterface

  

  mjohnson541

  authored and

  ssun30

  committed
  1a59224

• add phi and d to newer domains

  

  mjohnson541

  authored and

  ssun30

  committed
  d7d99e0

• phase electron change fixes

  

  mjohnson541

  authored and

  ssun30

  committed
  5bf5919

• missing domain tweaks for phi/d

  

  mjohnson541

  authored and

  ssun30

  committed
  774a8e0

• fix FragmentBasedReactiveFilmGrowthInterfaceConstantT interface

  

  mjohnson541

  authored and

  ssun30

  committed
  21cc358

• Added default values for wr/wp for Marcus Kinetics

  Show description for fcc4ddc
  ssun30

  committed
  fcc4ddc

• Fixed array input format in ORR.rms

  ssun30

  committed
  6379eb6

• Fixed processfluxes for interfaces

  ssun30

  committed
  38cc7f4

• Changed variable naming in TestReactors

  Show description for 6cbc147
  ssun30

  committed
  6cbc147

• Fixed typos

  

  mjohnson541

  authored and

  ssun30

  committed
  fbb66c4

• loosen solver tolerances for some tests

  ssun30

  committed
  526fa90