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ReactionMechanismGenerator / T3

The Tandem Tool (T3) for automated chemical kinetic model development
https://reactionmechanismgenerator.github.io/T3/
MIT License
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rms not defined #107

Closed purkun01 closed 1 year ago

purkun01 commented 1 year ago

After doing the installation when I am trying to run the RMG superminimal example it is showing error like rms not defined. exerpt of the error is as follows:-

Loading transport library from NIST_Fluorine.py in /home/purbadree/RMG/RMG-database/input/transport/libraries... Loading transport library from GRI-Mech.py in /home/purbadree/RMG/RMG-database/input/transport/libraries... Loading transport library from NOx2018.py in /home/purbadree/RMG/RMG-database/input/transport/libraries... Loading transport library from PrimaryTransportLibrary.py in /home/purbadree/RMG/RMG-database/input/transport/libraries... Loading transport library from OneDMinN2.py in /home/purbadree/RMG/RMG-database/input/transport/libraries... Loading transport group database from /home/purbadree/RMG/RMG-database/input/transport/groups... Loading frequencies group database from /home/purbadree/RMG/RMG-database/input/statmech/groups... Loading solvation thermodynamics group database from /home/purbadree/RMG/RMG-database/input/solvation/groups... Loading thermodynamics library from primaryThermoLibrary.py in /home/purbadree/RMG/RMG-database/input/thermo/libraries... Loading thermodynamics group database from /home/purbadree/RMG/RMG-database/input/thermo/groups... Adding rate rules from training set in kinetics families... 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 "/home/purbadree/RMG/RMG-Py/rmgpy/rmg/main.py", line 717, in execute self.initialize(kwargs) File "/home/purbadree/RMG/RMG-Py/rmgpy/rmg/main.py", line 522, in initialize self.reaction_model.add_species_to_edge(spec) File "/home/purbadree/RMG/RMG-Py/rmgpy/rmg/model.py", line 1184, in add_species_to_edge self.edge.phase_system.phases["Default"].add_species(spec) File "/home/purbadree/RMG/RMG-Py/rmgpy/rmg/reactors.py", line 288, in add_species spec = to_rms(spc) File "/home/purbadree/RMG/RMG-Py/rmgpy/rmg/reactors.py", line 587, in to_rms rad = rms.getspeciesradius(atomnums, bondnum) NameError: name 'rms' is not defined

purkun01 commented 1 year ago

Followed the instructions as said in the http://reactionmechanismgenerator.github.io/RMG-Py/users/rmg/installation/anacondaDeveloper.html and the model is working.

Please do not refer the RMG 2021 lecture 2 else you will get the same error as shown above. Also no need to create 2 environments as given in RMG 2021 lecture 2.