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Minor: add arguments for SA atol and rtol
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kspieks committed May 27, 2020
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4 changes: 4 additions & 0 deletions tandem/main.py
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or 'adj' bearing the structure.
- SA method (optional): The software to use for running SA: Either 'RMG' (default), 'RMS', or 'Cantera'.
- SA threshold (optional): The SA threshold to use, 0.001 by default.
- SA atol (optional): The absolute tolerance to use for SA, 1e-6 by default.
- SA rtol (optional): The relative tolerance to use for SA, 1e-4 by default.
- SA species (10): The top X species each observable is sensitive to for which thermo will be calculated.
- SA reactions (10): The top X reactions each observable is sensitive to for which participating species thermo
will be calculated.
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arguments['SA observables'] = input_dict['SA observables'] if 'SA observables' in input_dict else list()
arguments['SA method'] = input_dict['SA method'] if 'SA method' in input_dict else 'RMG'
arguments["SA atol"] = input_dict['SA atol'] if 'SA atol' in input_dict else 1e-6
arguments["SA rtol"] = input_dict['SA rtol'] if 'SA rtol' in input_dict else 1e-4
arguments['SA threshold'] = input_dict['SA threshold'] if 'SA threshold' in input_dict else 0.001
arguments['SA species'] = input_dict['SA species'] if 'SA species' in input_dict else 10 and has_sa
arguments['SA reactions'] = input_dict['SA reactions'] if 'SA reactions' in input_dict else 10 and has_sa
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