ReactionMechanismGenerator / RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).
http://reactionmechanismgenerator.github.io/RMG-Py/
Other
400 stars 228 forks source link

An AssertionError on Saving current model core to Chemkin file #2714

Open Academics32 opened 2 months ago

Academics32 commented 2 months ago

After model enlargement: The model core has 128 species and 4066 reactions The model edge has 11941 species and 29093 reactions

Completed initial enlarge edge step. Saving current model core to Chemkin file... Traceback (most recent call last): File "/home/ubuntu/miniconda3/envs/rmg_env/bin/rmg.py", line 118, in main() File "/home/ubuntu/miniconda3/envs/rmg_env/bin/rmg.py", line 112, in main rmg.execute(**kwargs) File "/home/ubuntu/miniconda3/envs/rmg_env/lib/python3.7/site-packages/rmgpy/rmg/main.py", line 749, in execute self.save_everything() File "/home/ubuntu/miniconda3/envs/rmg_env/lib/python3.7/site-packages/rmgpy/rmg/main.py", line 1849, in save_everything self.notify() File "/home/ubuntu/miniconda3/envs/rmg_env/lib/python3.7/site-packages/rmgpy/util.py", line 113, in notify observer.update(self) File "rmgpy/chemkin.pyx", line 2396, in rmgpy.chemkin.ChemkinWriter.update File "rmgpy/chemkin.pyx", line 2292, in rmgpy.chemkin.save_chemkin_files File "rmgpy/chemkin.pyx", line 2268, in rmgpy.chemkin.save_chemkin File "rmgpy/chemkin.pyx", line 2107, in rmgpy.chemkin.save_chemkin_file File "rmgpy/chemkin.pyx", line 1875, in rmgpy.chemkin.write_kinetics_entry AssertionError

This AssertionError comes when I use seed mechanism in input.py file. Can someone please help me?

Academics32 commented 2 months ago

I am completely stuck at this point. Can someone please help me to move forward.

JacksonBurns commented 2 months ago

It looks like you are failing one of the assert statement checks in this function but I can't tell which one since the line numbers don't match up. You might be running an outdated version of RMG-Py, so I recommend upgrading.

Those functions should also give more descriptive output about why they failed - check your terminal and logfiles to see if there is anything else.