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Nora-Khalilrwest
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Rename yml to yaml_rms, because it was specific to RMS
This allows the Cantera yaml writer to live alongside it
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-4
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rmgpy/rmg/main.py

Lines changed: 1 addition & 1 deletion
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@@ -83,7 +83,7 @@
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from rmgpy.thermo.thermoengine import submit
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from rmgpy.tools.plot import plot_sensitivity
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from rmgpy.tools.uncertainty import Uncertainty, process_local_results
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from rmgpy.yml import RMSWriter
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from rmgpy.yaml_rms import RMSWriter
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################################################################################
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rmgpy/yml.py renamed to rmgpy/yaml_rms.py

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@@ -49,15 +49,15 @@
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from rmgpy.util import make_output_subdirectory
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def convert_chemkin_to_yml(chemkin_path, dictionary_path=None, output="chem.rms"):
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def convert_chemkin_to_rms(chemkin_path, dictionary_path=None, output="chem.rms"):
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if dictionary_path:
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spcs, rxns = load_chemkin_file(chemkin_path, dictionary_path=dictionary_path)
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else:
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spcs, rxns = load_chemkin_file(chemkin_path)
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write_yml(spcs, rxns, path=output)
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def write_yml(spcs, rxns, solvent=None, solvent_data=None, path="chem.yml"):
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def write_rms(spcs, rxns, solvent=None, solvent_data=None, path="chem.rms"):
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result_dict = get_mech_dict(spcs, rxns, solvent=solvent, solvent_data=solvent_data)
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with open(path, 'w') as f:
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yaml.dump(result_dict, stream=f)
@@ -279,5 +279,5 @@ def update(self, rmg):
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solvent_data = None
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if rmg.solvent:
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solvent_data = rmg.database.solvation.get_solvent_data(rmg.solvent)
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write_yml(rmg.reaction_model.core.species, rmg.reaction_model.core.reactions, solvent=rmg.solvent, solvent_data=solvent_data,
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write_rms(rmg.reaction_model.core.species, rmg.reaction_model.core.reactions, solvent=rmg.solvent, solvent_data=solvent_data,
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path=os.path.join(self.output_directory, 'rms', 'chem{}.rms').format(len(rmg.reaction_model.core.species)))

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