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WIP - Cathub kinetics #499

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WIP - Cathub kinetics #499

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Commits on Oct 24, 2021

  1. use the surface_arrbm py branch for tests

    @davidfarinajr @mazeau
    davidfarinajr authored and mazeau committed Oct 24, 2021
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  2. added cathub Pt kinetics library 

    only with Eas, As are None
    @davidfarinajr @mazeau
    davidfarinajr authored and mazeau committed Oct 24, 2021
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  3. added kinetics libraries for a variety of metals from cathub

    @davidfarinajr @mazeau
    davidfarinajr authored and mazeau committed Oct 24, 2021
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  4. re-estimation of A factors cathub kinetics libraries

    @davidfarinajr @mazeau
    davidfarinajr authored and mazeau committed Oct 24, 2021
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  5. added cathub training reactions

    @davidfarinajr @mazeau
    davidfarinajr authored and mazeau committed Oct 24, 2021
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  6. added cathub seed mechs 

    these are reactions which currently dont match any of our families
    @davidfarinajr @mazeau
    davidfarinajr authored and mazeau committed Oct 24, 2021
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  7. added Surface_Bidentate_Dissocation autotree and rules

    @davidfarinajr @mazeau
    davidfarinajr authored and mazeau committed Oct 24, 2021
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  8. added Surface_Dissocation autotree and rules

    @davidfarinajr @mazeau
    davidfarinajr authored and mazeau committed Oct 24, 2021
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  9. added Surface_Dissocation_vdw autotree and rules

    @davidfarinajr @mazeau
    davidfarinajr authored and mazeau committed Oct 24, 2021
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  10. MultiArr -> Arr for cathub reactions 

    The duplicate cathub reactions were converted to MultiArrh.  However, we do not want to add these rates together, so I converted them to SurfaceArrhenius and selected the more recent calculation (SchumannSelectivity2018)
    @davidfarinajr @mazeau
    davidfarinajr authored and mazeau committed Oct 24, 2021
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  11. removed metal and facet from surface thermo group entries 

    Since we now consider metal attrs when descending the tree, these need to be removed from thermo group entries
    @davidfarinajr @mazeau
    davidfarinajr authored and mazeau committed Oct 24, 2021
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