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RMG-database v2.1.0
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@KEHANG KEHANG released this 08 Mar 20:45
· 1333 commits to master since this release
2.1.0
00cb618

This release adds lots of recent kinetics/thermo data and database tools.

  • Several new kinetics libraries added

    • FFCM-1
    • JetSurF 0.2
    • Chernov_aromatic_only
    • Narayanaswamy_aromatic_only
    • 1989_Stewart_2CH3_to_C2H5_H
    • 2005_Senosiain_OH_C2H2
    • 2006_Joshi_OH_CO
    • C6H5_C4H4_Mebel
    • c-C5H5_CH3_Sharma

  • Several new thermochemistry libraries added

    • FFCM-1
    • JetSurF 0.2
    • Chernov_aromatic_only
    • Narayanaswamy_aromatic_only

  • Improved kinetics tree accessibility

    • adds database tests ensuring groups in the tree to be accessible
    • improves definitions of group structures in the kinetics trees to ensure accessibility

  • New oxygenates thermo groups are added based Paraskeva et al.

  • Improved database tools

    • convertKineticsLibraryToTrainingReactions.ipynb now can visualize groups of matched rate rules that training reactions hit
    • exportKineticsLibrarytoChemkin.py and importChemkinLibrary.py add more logging information on reaction sources
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