RMG-Py v2.1.9

• Cantherm:

  • Atom counts are no longer necessary in input files and are automatically determined from geometries
  • Custom atom energies can now be specified in input files
  • Removed atom energies for a few ambiguous model chemistries
  • Add atom energies for B3LYP/6-311+g(3df,2p)

• Changes:

  • Refactored molecule.parser and molecule.generator modules into molecule.converter and molecule.translator to improve code organization
  • SMILES generation now outputs canonical SMILES
  • Molecule.sortAtoms method restored for deterministic atom order
  • PDep reactions which match an existing library reaction are no longer added to the model

• Fixes:

  • Fix issue with reaction filter initiation when using seed mechanisms