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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

  • Added a new test directory containing a script for comparing the two different YAML files.
  • Created a test file for validating the comparison process.
  • Added test data to the YAML files located in the yaml_writer_data directory.
    • The directly generated YAML file is located in /test/rmgpy/test_data/yaml_writer_data/cantera/.
    • The YAML file converted from Chemkin files is located in /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 in test_yaml.py to match your local setup.

@LekiaAnonim LekiaAnonim changed the title add yaml writer test to compare yaml file generated by RMG and the ya… Add yaml writer test to compare yaml file generated by RMG and the ya… Mar 3, 2025
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