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RMG-Py v2.1.6
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@mliu49 mliu49 released this 02 May 15:44
· 3911 commits to main since this release
2.1.6
9b2c66d

  • Model resurrection:

    • Automatically attempts to save simulation after encountering a DASPK error
    • Adds species and reactions in order to modify model dynamics and fix the error

  • New features:

    • Add functionality to read RCCSD(T)-F12 energies from MolPro log files
    • Add liquidReactor support to flux diagram generation

  • Other changes:

    • Removed rmgpy.rmg.model.Species class and merged functionality into main rmgpy.species.Species class
    • Refactored parsing of RMG-generated kinetics comments from Chemkin files and fixed related issues
    • Refactored framework for generating reactions to reduce code duplication
    • Resonance methods renamed from generateResonanceIsomers to generate_resonance_structures across all modules
    • Raise CpInf to Cphigh for entropy calculations to prevent invalid results

  • Fixes:

    • Update sensitivity analysis to use ModelSettings and SimulatorSettings classes introduced in v2.1.5
    • Fixed generate_reactions methods in KineticsDatabase to be directly usable again
    • Fixed issues with aromaticity perception and generation of aromatic resonance structures
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