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Description
Bug Description
When I'm trying to run an Arkane kinetics job, I'm getting the following error:
~/Code/RMG-Py/arkane/main.py in execute(self)
207 job.execute(output_directory=self.output_directory, plot=self.plot)
208 if isinstance(job, StatMechJob):
--> 209 job.execute(output_directory=self.output_directory, plot=self.plot, pdep=is_pdep(self.job_list))
210 if hasattr(job, 'supporting_info'):
211 supporting_info.append(job.supporting_info)
~/Code/RMG-Py/arkane/statmech.py in execute(self, output_directory, plot, pdep)
205 If `plot` is True, then plots of the hindered rotor fits will be saved.
206 """
--> 207 self.load(pdep, plot)
208 if output_directory is not None:
209 try:
~/Code/RMG-Py/arkane/statmech.py in load(self, pdep, plot)
419 else:
420 # Sometimes the translational mode is not appended to modes for monoatomic species
--> 421 conformer.modes.append(IdealGasTranslation(mass=self.species.molecular_weight))
422
423 if conformer.spin_multiplicity == 0:
AttributeError: 'rmgpy.species.TransitionState' object has no attribute 'molecular_weight'
It's seeming like the
How To Reproduce
The Arkane input file is in the ts directory in the following github repo:
https://github.com/comocheng/test_scratch/
Expected Behavior
I would expect this to return kinetics. This reaction was chosen before because it was able to return kinetics in RMG-2.4.1
Installation Information
- Mac OS
- RMG-Py latest master
- RMG-database latest master
- latest
rmg_envfromenvironment.yml
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