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

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