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Updates species dictionary path for RMG
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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Lines changed: 3 additions & 1 deletion

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arc/plotter.py

Lines changed: 3 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -820,6 +820,7 @@ def save_thermo_lib(species_list: list,
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with open(thermo_file, 'w') as f:
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f.write(thermo_txt)
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# Thermo libraries use species_dictionary.txt.
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species_dict_path = os.path.join(lib_path, 'species_dictionary.txt')
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with open(species_dict_path, 'w') as f:
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for label, adjlist in species_dict.items():
@@ -905,7 +906,8 @@ def save_kinetics_lib(rxn_list: list,
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with open(reactions_file, 'w') as f:
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f.write(reactions_txt)
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species_dict_path = os.path.join(lib_path, 'species_dictionary.txt')
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# RMG kinetics libraries expect dictionary.txt.
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species_dict_path = os.path.join(lib_path, 'dictionary.txt')
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with open(species_dict_path, 'w') as f:
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for label, adjlist in species_dict.items():
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f.write(f'{label}\n{adjlist}\n')

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