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Fixup! Make drawing all PES diagrams an option in the input file.
When the pdep_settings was made from an Arkane explorer job rather than an RMG run, the generate_PES_diagrams attribute does not exist. So we now assume False if not specified.
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rmgpy/rmg/pdep.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -872,7 +872,7 @@ def update(self, reaction_model, pdep_settings, requires_rms=False):
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if output_directory:
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job.save_input_file(
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os.path.join(output_directory, 'pdep', 'network{0:d}_{1:d}.py'.format(self.index, len(self.isomers))))
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if pdep_settings.generate_PES_diagrams:
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if getattr(pdep_settings, 'generate_PES_diagrams', False):
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job.draw(os.path.join(output_directory, 'pdep'), filename_stem=f'network{self.index:d}_{len(self.isomers):d}', file_format='pdf')
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# Calculate the rate coefficients

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