RMG-Py v2.1.3

• 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