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RMG-Py v2.1.2
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@mliu49 mliu49 released this 02 May 15:39
· 4469 commits to main since this release
2.1.2
bd5fcca

  • Improvements:

    • New nitrogen atom types
    • Kinetics libraries can now be specified as a list of strings in the input file
    • New script to generate output HTML locally: generateChemkinHTML.py
    • New kekulization module replaces RDKit for generating Kekule structures
    • Benzene bonds can now be reacted in reaction families
    • Removed cantherm.geometry module due to redundancy with statmech.conformer

  • Fixes:

    • Reaction direction is now more deterministic after accounting for floating point error
    • Multiple bugs with resonance structure generation for aromatics have been addressed
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