ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
Missing Riedel Equation Parameters for Methanol
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- Python
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Description
I was trying to run a uspto reaction with methanol as a solvent but it threw me an error like this
Filling in rate rules in kinetics families by averaging...
Traceback (most recent call last):
File "rmg.py", line 118, in
main()
File "rmg.py", line 112, in main
rmg.execute(**kwargs)
File "/rmg/RMG-Py/rmgpy/rmg/main.py", line 751, in execute
self.initialize(**kwargs)
File "/rmg/RMG-Py/rmgpy/rmg/main.py", line 585, in initialize
self.reaction_model.core.phase_system.phases["Default"].set_solvent(solvent_data)
File "/rmg/RMG-Py/rmgpy/rmg/reactors.py", line 238, in set_solvent
self.solvent = to_rms(solvent)
File "/rmg/RMG-Py/rmgpy/rmg/reactors.py", line 767, in to_rms
return rms.Solvent("solvent", rms.RiedelViscosity(float(obj.A), float(obj.B), float(obj.C), float(obj.D), float(obj.E)))
TypeError: float() argument must be a string or a number, not 'NoneType'
Could someone help me regarding how could i rectify the error for this
I attached the input.py file i used for simulation
input.txt
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Research direction
Start with the attached input.txt and trace the solvent setup through rmgpy/rmg/main.py and rmgpy/rmg/reactors.py, especially set_solvent and to_rms. Run the supplied simulation to reproduce the NoneType error, then verify that the methanol solvent setup completes without it.
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Assessment
- Tech stack
- python
- Domain
- databases
- Issue type
- Bug
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100