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RMG-Py v2.1.3

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@mliu49 mliu49 released this 02 May 15:40
· 4476 commits to main since this release
  • Thermo central database:

    • Framework for tracking and submitting species to a central database have been added
    • Following species submission, the central database will queue and submit quantum chemistry jobs for thermochemistry calculation
    • This is an initial step towards self-improving thermochemistry prediction
  • Rotor handling in Cantherm:

    • Free rotors can now be specified
    • Limit number of terms used when fitting hinder rotor scans
    • Fixed bug with ZPE calculation when using hindered rotors
  • New reaction degeneracy algorithm:

    • Use atom ID's to distinguish degenerate reactions from duplicates due to other factors
    • Degeneracy calculation now operates across all families rather than within each separately
    • Multiple transition states are now identified based on template comparisons and kept as duplicate reactions
  • Nodal distances:

    • Distances can now be assigned to trees in reaction families
    • This enables better rate averages with multiple trees
    • Fixed bug with finding the closest rate rule in the tree
  • New features:

    • Added methods for automatically writing RMG-database files
    • New symmetry algorithm improves symmetry number calculations for resonant and cyclic species
    • Group additivity algorithm updated to apply new long distance corrections
    • Specific colliders can now be specified for pressure-dependent rates
    • Very short superminimal example added (hydrogen oxidation) for checking basic RMG operation
    • Cantera now outputs a Chemkin file which can be directly imported into Chemkin
  • Fixes:

    • Fixed bug with negative activation energies when using Evans-Polanyi rates
    • Fixed walltime specification from command line when running RMG
    • Fixes and unit tests added for diffusionLimited module
  • Known issues:

    • The multiple transition state algorithm can result in undesired duplicate reactions for reactants with multiple resonance structures