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ReactionMechanismGenerator / RMG-website

A Django-powered website for Reaction Mechanism Generator (RMG)
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formation of unrelated radicle species which is not present in radicle.py. #255

Closed purkun01 closed 1 year ago

purkun01 commented 1 year ago

I was tring to run a simulation with self created kinetics, families and libraries and it is giving an error like "node not found for the atom {\ '*\':<Atom \'C....\'> in molecule <Molecule "{C}"> in thermo database radicle"

I have installed the RMG via a virtual mechine over windows.

Below are the error snapshots

Error 3_1 Error 3_2

the input, kinetics, libraries and database is given below:

CH4 RMG_files.zip

@rwest could you please look into this and assign to the concerned individual.

purkun01 commented 1 year ago

I have put the thermodata of the said molecule i.e. """ Molecularity 5 1 C u4 p0 c0 """ inside the Primarythermolibrary.py and the the Model was generated with no errors with end result as follows a) 40 species and 274 reactions in the model core and b) 625 species and 2174 reactions in the model edge.