RMG-Py v2.1.4

• Accelerator tools:

  • Dynamics criterion provides another method to expand the mechanism by adding reactions to the core
  • Surface algorithm enables better control of species movement to the core when using the dynamics criterion
  • Multiple sets of model parameters can now be specified in a input file to allow different stages of model generation
  • A species number termination criterion can now be set to limit model size
  • Multiple items can now be added per iteration to speed up model construction
  • New ModelSettings and SimulatorSettings classes for storing input parameters

• New features:

  • Kinetics libraries can now be automatically generated during RMG runs to be used as seeds for subsequent runs
  • Loading automatically generated seed mechanisms recreates the original template reaction objects to allow restarting runs from the seed mechanism
  • Carbene constraints can now be set in the species constraint block using maxSingletCarbenes and maxCarbeneRadicals
  • Chirality is now considered for determining symmetry numbers
  • Thermodynamic pruning has been added to allow removal of edge species with unfavorable free energy (beta)

• Other changes:

  • RMG-Py exception classes have been consolidated in the rmgpy.exceptions module
  • Species labels will now inherit the label from a matched thermo library entry
  • Sensitivity analysis is now available for LiquidReactor

• Fixes:

  • Fixed sensitivity analysis following changes to the simulate method
  • Add memory handling when generating collision matrix for pressure dependence
  • Improved error checking for MOPAC
  • Prevent infinite loops when retrieving thermo groups

• Known issues:

  • Seed mechanisms cannot be loaded if the database settings are different from the original ones used to generate the seed