AssertionError: Expecting one matching reverse reaction, not 0 (in methylformate example)

[faribas]

Running the methylformate example I get this on the first iteration:

AssertionError: Expecting one matching reverse reaction, not 0. Forward reaction <Molecule "COC=O"> + <Molecule "[O]"> <=> <Molecule "[OH]"> + <Molecule "[CH2]OC=O"> : Reaction(reactants=[Molecule(SMILES="COC=O"), Molecule(SMILES="[O]")], products=[Molecule(SMILES="[OH]"), Molecule(SMILES="[CH2]OC=O")], degeneracy=3)

Full traceback:

Traceback (most recent call last):
  File "rmg.py", line 144, in <module>
    rmg.execute(args)
  File "/Users/fariba/Code/RMG-Py/rmgpy/rmg/main.py", line 340, in execute
    self.initialize(args)
  File "/Users/fariba/Code/RMG-Py/rmgpy/rmg/main.py", line 305, in initialize
    self.reactionModel.enlarge([spec for spec in self.initialSpecies if spec.reactive])
  File "/Users/fariba/Code/RMG-Py/rmgpy/rmg/model.py", line 551, in enlarge
    newReactions.extend(self.react(database, newSpecies, coreSpecies))
  File "/Users/fariba/Code/RMG-Py/rmgpy/rmg/model.py", line 500, in react
    reactionList.extend(database.kinetics.generateReactions([moleculeA, moleculeB]))
  File "/Users/fariba/Code/RMG-Py/rmgpy/data/kinetics.py", line 3623, in generateReactions
    reactionList.extend(self.generateReactionsFromFamilies(reactants, products))
  File "/Users/fariba/Code/RMG-Py/rmgpy/data/kinetics.py", line 3671, in generateReactionsFromFamilies
    reactionList.extend(family.generateReactions(reactants))
  File "/Users/fariba/Code/RMG-Py/rmgpy/data/kinetics.py", line 2830, in generateReactions
    assert len(reactions) == 1, "Expecting one matching reverse reaction, not {0}. Forward reaction {1!s} : {1!r}".format(len(reactions), rxn)

1,3-hexadiene example (with no oxygen atoms) works OK

[jwallen]

Whoops, I had fixed this a few days ago - encountered while trying to run DIPK in RMG-Py - but forgot to push the fix to official. Update your RMG-Py and RMG-database to the current official master and try again.

When I run the methylformate example, I get the invalid k(E) error still, which I am looking into. My DIPK model does finish successfully if I restrict pdep to small molecules (below 20 atoms) only, but I'm not sure you have that option for methylformate.

[rwest]

Thanks. Your update to the database fixed it.