Add yaml writer test to compare yaml file generated by RMG and the ya… #2770
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Motivation or Problem
Disparities were observed in the Ea, b, and A values for gas and surface reactions when comparing Cantera YAML files generated directly versus those converted from Chemkin files using the
cantera.ck2yaml
command. A script and corresponding tests have been written to facilitate this comparison.Description of Changes
yaml_writer_data
directory./test/rmgpy/test_data/yaml_writer_data/cantera/
./test/rmgpy/test_data/yaml_writer_data/chemkin/
.Testing
A test script was written to compare species names, the number of species, reaction parameters, and the number of reactions in the YAML files generated by both methods.
Reviewer Tips
To review this PR, run the tests in
/RMG-Py/test/rmgpy/yaml_writer/test_yaml.py
. Note: You may need to adjust the file paths intest_yaml.py
to match your local setup.