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Pass the Arkane rate as a dict to plotter.log_inetics()
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arc/statmech/arkane.py

Lines changed: 4 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -289,7 +289,10 @@ def compute_high_p_rate_coefficient(self,
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logger.error(f'Failed to generate kinetics for {self.reaction.label}, got:\n{e}')
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success = False
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if success:
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self.reaction.kinetics = kinetics_job.reaction.kinetics
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self.reaction.kinetics = {'A': kinetics_job.reaction.kinetics.A.value,
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'n': kinetics_job.reaction.kinetics.n.value,
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'Ea': kinetics_job.reaction.kinetics.Ea.value,
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}
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plotter.log_kinetics(ts_species.label, path=arkane_output_path)
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# Initialize the Arkane species_dict in case another reaction uses the same species.

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