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A collection of Matt and David's commits from #2316 #2491
Commits on Jul 2, 2023
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Commits on Jul 14, 2023
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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.
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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.
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Unit test for average_kinetics method
For now it just tests Arrhenius types, but should eventually work on others.
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Add documentation (examples) for recently added species constraints.
maximumSurfaceSites and maximumSurfaceBondOrder
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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.
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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.
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Update attribute name in a comment.
Must be left over from the PEP8-ify project.
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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)
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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.
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