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Marcus development #267

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Marcus development #267

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Commits on Sep 24, 2024

  1. include electronchange in reaction reconstruction in phase

    @mjohnson541 @ssun30
    mjohnson541 authored and ssun30 committed Sep 24, 2024
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  2. add Marcus kinetics type and allow dGrxn dependence of kinetics

    @mjohnson541 @ssun30
    mjohnson541 authored and ssun30 committed Sep 24, 2024
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  3. handle dGrxn and d dependence of reactions in interfaces and phase ca… 

    …lculations
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  4. adapt Domains to dGrxn and d dependence of forward rate coefficient c… 

    …alculations
    @mjohnson541 @ssun30
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  5. add a Marcus reaction to the ORR.rms mechanism for testing

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    mjohnson541 authored and ssun30 committed Sep 24, 2024
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  6. fix variable naminng

    @mjohnson541 @ssun30
    mjohnson541 authored and ssun30 committed Sep 24, 2024
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  7. Added reference potential to Arrheniusq

    @ssun30
    ssun30 committed Sep 24, 2024
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  8. Fixed interfaces not setting phi correctly

    @ssun30
    ssun30 committed Sep 24, 2024
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  9. Parser uses RMG if RDKit fails to get structure

    @ssun30
    ssun30 committed Sep 24, 2024
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Commits on Oct 1, 2024

  1. Now runs CI upon pushing marcus_development

    @ssun30
    ssun30 committed Oct 1, 2024
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Commits on Nov 8, 2024

  1. fix getKc call in ReactiveInternalInterface

    @mjohnson541 @ssun30
    mjohnson541 authored and ssun30 committed Nov 8, 2024
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  2. add phi and d to newer domains

    @mjohnson541 @ssun30
    mjohnson541 authored and ssun30 committed Nov 8, 2024
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  3. phase electron change fixes

    @mjohnson541 @ssun30
    mjohnson541 authored and ssun30 committed Nov 8, 2024
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  4. missing domain tweaks for phi/d

    @mjohnson541 @ssun30
    mjohnson541 authored and ssun30 committed Nov 8, 2024
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  5. fix FragmentBasedReactiveFilmGrowthInterfaceConstantT interface

    @mjohnson541 @ssun30
    mjohnson541 authored and ssun30 committed Nov 8, 2024
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  6. Added default values for wr/wp for Marcus Kinetics 

    Removed an invalid field in a Marcus type reaction
in ORR.rms
    @ssun30
    ssun30 committed Nov 8, 2024
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  7. Fixed array input format in ORR.rms

    @ssun30
    ssun30 committed Nov 8, 2024
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  8. Fixed processfluxes for interfaces

    @ssun30
    ssun30 committed Nov 8, 2024
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  9. Changed variable naming in TestReactors 

    `cat` is a default Julia function for concatenating
arrays. As a precaution these are renamed to
`catalyst` to avoid conflicts
    @ssun30
    ssun30 committed Nov 8, 2024
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  10. Fixed typos

    @mjohnson541 @ssun30
    mjohnson541 authored and ssun30 committed Nov 8, 2024
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  11. loosen solver tolerances for some tests

    @ssun30
    ssun30 committed Nov 8, 2024
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