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RMG-Py v2.1.7
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@mliu49 mliu49 released this 02 May 15:45
· 3803 commits to main since this release
2.1.7
ee33147

  • Charged atom types:

    • Atom types now have a charge attribute to cover a wider range of species
    • New atom types added for nitrogen and sulfur groups
    • Carbon and oxygen atom types renamed following new valence based naming scheme

  • Ring perception:

    • Ring perception methods in the Graph class now use RingDecomposerLib
    • This includes the getSmallestSetOfSmallestRings methods and a newly added getRelevantCycles method
    • The set of relevant cycles is unique and generally more useful for chemical graphs
    • This also fixes inaccuracies with the original SSSR method

  • Other changes:

    • Automatically load reaction libraries when using a seed mechanism
    • Default kinetics estimator has been changed to rate rules instead of group additivity
    • Kinetics families can now be set to be irreversible
    • Model enlargement now occurs after each reactor simulation rather than after all of them
    • Updated bond additivity corrections for CBS-QB3 in Cantherm

  • Fixes:

    • Do not print SMILES when raising AtomTypeError to avoid further exceptions
    • Do not recalculate thermo if a species already has it
    • Fixes to parsing of family names in seed mechanisms
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