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RMG-Py v2.4.1
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@mliu49 mliu49 released this 23 Jul 18:49
· 2140 commits to stable since this release
2.4.1
af0ef48
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  • Bugfixes

    • Improve error handling in NASA as_dict method #1630
    • Fixes to Fluorine atomtypes #1656
    • Fix pressure dependent network generation #1658
    • Add support for reversing PDepArrhenius with MultiArrhenius rates #1659

  • Arkane

    • Implement ZPE scaling factor #1619
    • Refactor infrastructure for bond additivity corrections #1605
    • Add frequency scale factors for wb97xd/def2tzvp and apfd/def2tzvpp #1653
    • Fix frequency scale factors in example files #1657
    • Get element counts from conformers #1651

  • Miscellaneous

    • Update conda environment files #1623, #1644
    • Output RMS (Reaction Mechanism Simulator) format mechanism files #1629
    • Properly clean up files after running tests #1645
    • Documentation fixes #1650
    • Improve as_dict and make_object by making them recursive #1643
Assets 2