Skip to content

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

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Closed
rwest opened this issue Jul 18, 2012 · 1 comment
Labels
abandoned abandoned issue/PR as determined by actions bot Arkane stale stale issue/PR as determined by actions bot Status: Stale This issue is out-of-date and may no longer be applicable

Comments

@rwest
Copy link
Member

rwest commented Jul 18, 2012

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.
@pierrelb pierrelb added the Status: Stale This issue is out-of-date and may no longer be applicable label Aug 28, 2015
nickvandewiele added a commit that referenced this issue Sep 12, 2015
tests to elucidate #91 of RMG-website
nickvandewiele added a commit that referenced this issue Sep 12, 2015
tests to elucidate #91 of RMG-website
nickvandewiele added a commit that referenced this issue Sep 15, 2015
tests to elucidate #91 of RMG-website
nickvandewiele added a commit to nickvandewiele/RMG-Py that referenced this issue Sep 22, 2015
tests to elucidate ReactionMechanismGenerator#91 of RMG-website
nickvandewiele added a commit to nickvandewiele/RMG-Py that referenced this issue Oct 14, 2015
tests to elucidate ReactionMechanismGenerator#91 of RMG-website
nickvandewiele added a commit that referenced this issue Oct 16, 2015
tests to elucidate #91 of RMG-website
nickvandewiele added a commit that referenced this issue Oct 17, 2015
tests to elucidate #91 of RMG-website
bslakman pushed a commit to bslakman/RMG-Py that referenced this issue Jun 27, 2016
tests to elucidate ReactionMechanismGenerator#91 of RMG-website
@alongd alongd added the Arkane label Feb 8, 2018
@github-actions
Copy link

This issue is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant issue, otherwise it will automatically be closed in 30 days.

@github-actions github-actions bot added the stale stale issue/PR as determined by actions bot label Jun 22, 2023
@github-actions github-actions bot added the abandoned abandoned issue/PR as determined by actions bot label Jul 22, 2023
@github-actions github-actions bot closed this as not planned Won't fix, can't repro, duplicate, stale Jul 22, 2023
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
abandoned abandoned issue/PR as determined by actions bot Arkane stale stale issue/PR as determined by actions bot Status: Stale This issue is out-of-date and may no longer be applicable
Projects
None yet
Development

No branches or pull requests

3 participants