Skip to content

1,3-hexadiene example fails with NetworkError: One or more k(E) values is NaN for network 13 #91

@rwest

Description

@rwest

Running the vanilla 1,3-hexadiene example in RMG-Py doesn't work:

Traceback (most recent call last):
  File "rmg.py", line 142, in <module>
    rmg.execute(args)
  File "/Users/rwest/Code/RMG-Py/rmgpy/rmg/main.py", line 315, in execute
    self.initialize(args)
  File "/Users/rwest/Code/RMG-Py/rmgpy/rmg/main.py", line 303, in initialize
    self.reactionModel.enlarge([spec for spec in self.initialSpecies if spec.reactive])
  File "/Users/rwest/Code/RMG-Py/rmgpy/rmg/model.py", line 615, in enlarge
    self.updateUnimolecularReactionNetworks(database)
  File "/Users/rwest/Code/RMG-Py/rmgpy/rmg/model.py", line 1291, in updateUnimolecularReactionNetworks
    network.update(self, database, self.pressureDependence)
  File "/Users/rwest/Code/RMG-Py/rmgpy/rmg/pdep.py", line 443, in update
    K = self.calculateRateCoefficients(Tlist, Plist, method, grainSize=grainSize, grainCount=grainCount)
  File "/Users/rwest/Code/RMG-Py/rmgpy/measure/network.py", line 852, in calculateRateCoefficients
    self.setConditions(T, P)
  File "/Users/rwest/Code/RMG-Py/rmgpy/measure/network.py", line 761, in setConditions
    self.calculateMicrocanonicalRates(check=check)
  File "/Users/rwest/Code/RMG-Py/rmgpy/measure/network.py", line 618, in calculateMicrocanonicalRates
    raise NetworkError('One or more k(E) values is NaN for network {0:d}.'.format(self.index))
rmgpy.measure.network.NetworkError: One or more k(E) values is NaN for network 13.

Metadata

Metadata

Assignees

No one assigned

    Labels

    ArkaneStatus: StaleThis issue is out-of-date and may no longer be applicableabandonedabandoned issue/PR as determined by actions botstalestale issue/PR as determined by actions bot

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions