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Improve Rule Generation #2277

Closed
wants to merge 16 commits into from
Closed

Improve Rule Generation #2277

wants to merge 16 commits into from

Commits on Feb 28, 2022

  1. add solute data to KineticsModel and Arrhenius

    @mjohnson541
    mjohnson541 committed Feb 28, 2022
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  2. add ArrheniusChargeTransfer kinetics type

    @mjohnson541
    mjohnson541 committed Feb 28, 2022
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  3. create ArrheniusChargeTransferBM type

    @mjohnson541
    mjohnson541 committed Feb 28, 2022
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  4. add ChargeTransfer types to kinetics/__init__.py

    @mjohnson541
    mjohnson541 committed Feb 28, 2022
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  5. handle ChargeTransfer kinetics with in reaction.py

    @mjohnson541
    mjohnson541 committed Feb 28, 2022
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  6. add handling ArrheniusChargeTransfer and fix handling SurfaceChargeTr… 

    …ansfer for rms output
    @mjohnson541
    mjohnson541 committed Feb 28, 2022
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  7. enable access to SoluteData object in kinetics database

    @mjohnson541
    mjohnson541 committed Feb 28, 2022
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  8. when rule making is done on one processor don't use pool

    @mjohnson541
    mjohnson541 committed Feb 28, 2022
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  9. add function for averaging kinetics

    @mjohnson541
    mjohnson541 committed Feb 28, 2022
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  10. update rule fitting 

    1) Enable fitting of ArrheniusChargeTransferBM
2) just average the kinetics if n=1 or E0<0
    @mjohnson541
    mjohnson541 committed Feb 28, 2022
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  11. enable use of non-surface charge transfer families

    @mjohnson541
    mjohnson541 committed Feb 28, 2022
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  12. add charge transfer types to database context

    @mjohnson541
    mjohnson541 committed Feb 28, 2022
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  13. standardize ascend option in cross validate 

    ascend based on original uncertainties and compute errors at that node in cross validate
    @mjohnson541
    mjohnson541 committed Feb 28, 2022
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  14. add comment to averaged kinetics

    @mjohnson541
    mjohnson541 committed Feb 28, 2022
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  15. fix BM fitting 

    consistenty use dH298
do not estimate e0 = w0/10 when  |dHrxn| > 0.4w0
    @mjohnson541
    mjohnson541 committed Feb 28, 2022
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  16. added Faraday's Constant F

    @davidfarinajr @mjohnson541
    davidfarinajr authored and mjohnson541 committed Feb 28, 2022
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