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A collection of Matt and David's commits from #2316 #2491

Merged
merged 24 commits into from
Jul 15, 2023

Commits on Jul 2, 2023

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  2. For surface species calculate solvent correction from the saturated d…

    …esorbed species
    mjohnson541 authored and rwest committed Jul 2, 2023
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  7. fig adjacencyListGroup in input

    mjohnson541 authored and rwest committed Jul 2, 2023
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Commits on Jul 14, 2023

  1. Revert "make it possible to explicitly forbid molecules and groups in…

    … the input file"
    
    This reverts commit 92fad47.
    also "fig adjacencyListGroup in input" which was a fixup.
    
    The functionality has been available for 2 years since
    ReactionMechanismGenerator#2185
    so adding a new syntax for doing it would be confusing and unnecessarry.
    rwest committed Jul 14, 2023
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  4. add function for averaging kinetics

    mjohnson541 authored and rwest committed Jul 14, 2023
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  7. Remove charge transfer types from average_kinetics (to be reverted)

    SurfaceChargeTransfer and ArrheniusChargeTransfer are not yet defined
    (on this branch). Revert this commin once they are.
    rwest committed Jul 14, 2023
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  8. Unit test for average_kinetics method

    For now it just tests Arrhenius types, but should eventually
    work on others.
    rwest committed Jul 14, 2023
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  9. Add documentation (examples) for recently added species constraints.

    maximumSurfaceSites and maximumSurfaceBondOrder
    rwest committed Jul 14, 2023
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  10. Check species constraints in consistent order.

    Doesn't make a real difference, just easier for a human 
    to parse the code without making errors, when the "if" 
    blocks are in the same order as the documentation and examples.
    rwest committed Jul 14, 2023
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  12. Changing 'or or' to 'in set' checks.

    If you happen to pick the first of the list then the
    or or method was faster. But if you pick
    the last of the list (or not in the list) then the
    in tuple method is faster.
    
    Also changed some lists to sets for consistency,
    and because they're a touch faster.
    
    See pylint https://pylint.pycqa.org/en/latest/user_guide/messages/refactor/consider-using-in.html
    
    (Change requested in code review)
    
    Also switched a format to an fstring.
    rwest committed Jul 14, 2023
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  13. Remove obsolete comments.

    They describe some kinetics comments that were moved in 
    921d425
    and removed in 
    22e6a13
    rwest committed Jul 14, 2023
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  14. Update attribute name in a comment.

    Must be left over from the PEP8-ify project.
    rwest committed Jul 14, 2023
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  15. Make check explicitly 'not None'.

    The only way r would be 'None' is if a symmetrical reaction (reactants == products)
    was found in a library, and hit this check in check_for_existing_reaction that's called by 
    make_new_reaction. But that suggests some other problem. So I doubt this test is often needed.
    But Matt added it for something.
    
    I can't see any way it would be False, so now we check it's not None.
    (as requested in code review)
    rwest committed Jul 14, 2023
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  16. Comment an elegant alternative averaging scheme.

    Unfortunately we need to revert the commit titled
    "Remove charge transfer types from average_kinetics (to be reverted)"
    at some point in the not so distant future, and 
    doing this different averaging scheme now would mess 
    that up.
    rwest committed Jul 14, 2023
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