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RMG-Py v2.1.8
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@mliu49 mliu49 released this 02 May 15:46
· 3902 commits to main since this release
2.1.8
9ac80f3

  • New features:

    • Chlorine and iodine atom types have been added, bringing support for these elements to RMG-database
    • Forbidden structures now support Molecule and Species definitions in addition to Group definitions

  • Changes:

    • Reaction pair generation will now fall back to generic method instead of raising an exception
    • Removed sensitivity.py script since it was effectively a duplicate of simulate.py
    • Thermo jobs in Cantherm now output a species dictionary
    • Fitted atom energy corrections added for B3LYP/6-31g**
    • Initial framework added for hydrogen bonding
    • Renamed molepro module and associated classes to molpro (MolPro) to match actual spelling of the program
    • Chemkin module is now cythonized to improve performance

  • Fixes:

    • Allow delocalization of triradicals to prevent hysteresis in resonance structure generation
    • Fix reaction comment parsing issue with uncertainty analysis
    • Fix numerical issue causing a number of pressure dependent RMG jobs to crash
    • Template reactions from seed mechanisms are now loaded as library reactions if the original family is not loaded
    • Fix issues with degeneracy calculation for identical reactants
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