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@calvinp0 calvinp0 commented Feb 2, 2026

Updates the species dictionary path to "dictionary.txt" to align with the expected file name for RMG kinetics libraries, whereas thermo uses "species_dictionary.txt".

It appears that RMG, since 3.9, prefers it to be called dictionary.txt

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Pull request overview

This PR updates the species dictionary filename from "species_dictionary.txt" to "dictionary.txt" in the save_thermo_lib function to align with RMG 3.9+ conventions.

Changes:

  • Modified arc/plotter.py to change the species dictionary filename for thermo libraries from "species_dictionary.txt" to "dictionary.txt"
  • Added a comment explaining the naming convention difference between kinetics and thermo libraries

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arc/plotter.py Outdated
Comment on lines 823 to 824
# RMG kinetics libraries expect dictionary.txt (thermo uses species_dictionary.txt).
species_dict_path = os.path.join(lib_path, 'dictionary.txt')
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There is a critical discrepancy between the PR description and the code changes. The PR description states "Updates the species dictionary path to 'dictionary.txt' to align with the expected file name for RMG kinetics libraries, whereas thermo uses 'species_dictionary.txt'." This clearly states that kinetics libraries expect dictionary.txt and thermo uses species_dictionary.txt. However, this change is being made in the save_thermo_lib function (line 770 docstring confirms it "Save an RMG thermo library"), not the save_kinetics_lib function. The code change contradicts the PR description. Either the PR description is incorrect, or the change is being applied to the wrong function. Based on the documentation in docs/source/output.rst which shows kinetics libraries having dictionary.txt, it appears that save_kinetics_lib (line 909) should be updated instead of or in addition to this function.

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@calvinp0 calvinp0 force-pushed the rmg_kin_dict branch 3 times, most recently from a28ab26 to c6df19e Compare February 9, 2026 11:28
Updates the species dictionary path to "dictionary.txt" to align with the expected file name for RMG kinetics libraries, whereas thermo uses "species_dictionary.txt".

It appears that RMG, since 3.9, prefers it to be called dictionary.txt
@calvinp0 calvinp0 force-pushed the rmg_kin_dict branch 2 times, most recently from 5d5a2fa to a033397 Compare February 9, 2026 12:01
Includes setuptools as a dependency in the environment file.
This ensures that the package installation process has access to required tools and resources.
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