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Description
A job with this:
# Data sources
database(
'../RMG-database/input',
thermoLibraries = ['primaryThermoLibrary'],
reactionLibraries = ['Methylformate'],
seedMechanisms = ['GRI-Mech3.0'],
)
fails with this:
Adding seed mechanism GRI-Mech3.0 to model core...
Traceback (most recent call last):
File "rmg.py", line 673, in <module>
execute(args)
File "rmg.py", line 262, in execute
reactionModel.addSeedMechanismToCore(database, seedMechanism, react=False)
File "/Users/rwest/XCodeProjects/RMGpy/RMG-Py/rmgpy/rmg/model.py", line 1317, in addSeedMechanismToCore
if spec.reactive: spec.generateThermoData(database)
File "/Users/rwest/XCodeProjects/RMGpy/RMG-Py/rmgpy/rmg/model.py", line 93, in generateThermoData
tdata = database.thermo.getThermoData(molecule)
File "/Users/rwest/XCodeProjects/RMGpy/RMG-Py/rmgpy/data/thermo.py", line 518, in getThermoData
thermoData = self.getThermoDataFromGroups(molecule)
File "/Users/rwest/XCodeProjects/RMGpy/RMG-Py/rmgpy/data/thermo.py", line 629, in getThermoDataFromGroups
thermoData = self.__addThermoData(thermoData, self.__getGroupThermoData(self.groups['radical'], saturatedStruct, {'*':atom}))
File "/Users/rwest/XCodeProjects/RMGpy/RMG-Py/rmgpy/data/thermo.py", line 720, in __getGroupThermoData
raise KeyError('Node not found in database.')
KeyError: 'Node not found in database.'
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