RMG-Py v2.1.0

This release contains several new features and bug-fixes.

• Clar structure generation

  • optimizes the aromatic isomer representations in RMG
  • lays the foundations for future development of poly-aromatic kinetics reaction families

• Flux pathway analysis

  • introduces an ipython notebook for post-generatation pathway analysis (ipython.mechanism_analyzer.ipynb)
  • visualizes reactions and provides flux statistics in a more transparent way

• Cantera mechanism

  • automatically writes cantera version of RMG-generated mechanism at the end of RMG jobs

• Fixes bugs

  • upgrades pruning to fix new memory leaks introduced by recent functionalities
  • fixes the bug of duplicated species creation caused by getThermoData removing isomers unexpectedly
  • fixes restart file generation and parsing problems and users can choose restart mode again
  • upgrades bicyclic decomposition method such that more deterministic behaviors are ensured
  • change bond order type to float from string to improve RMG's symmetry calculation for species with multiple resonance structures