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ArkaneStatus: StaleThis issue is out-of-date and may no longer be applicableThis issue is out-of-date and may no longer be applicableabandonedabandoned issue/PR as determined by actions botabandoned issue/PR as determined by actions botstalestale issue/PR as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ArkaneStatus: StaleThis issue is out-of-date and may no longer be applicableThis issue is out-of-date and may no longer be applicableabandonedabandoned issue/PR as determined by actions botabandoned issue/PR as determined by actions botstalestale issue/PR as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