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RMG-Py v2.1.5
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@mliu49 mliu49 released this 02 May 15:42
· 3996 commits to main since this release
2.1.5
57d0c53

  • New bicyclic formula:

    • Estimates polycyclic corrections for unsaturated bicyclics by adjusting the correction for the saturated version
    • Can provide a decent estimate in many cases where there is not an exact match

  • Other changes:

    • Refactored simulation algorithm to properly add multiple objects per iteration
    • Print equilibrium constant and reverse rate coefficient values when using Cantherm to calculate kinetics
    • Speed up degeneracy calculation by reducing unnecessary operations

  • Fixes:

    • Loosen tolerance for bond order identification to account for floating point error
    • Fixed uncertainty analysis to allow floats as bond orders
    • Fixed some comment parsing issues in uncertainty analysis
    • Added product structure atom relabeling for families added in RMG-database v2.1.5
    • Fixed issue with automatic debugging of kinetics errors due to forbidden structures
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