@KEHANG KEHANG released this Mar 8, 2017 · 1392 commits to master since this release

Assets 2

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