WorkflowOptions¶
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class
propertyestimator.workflow.
WorkflowOptions
(convergence_mode=<ConvergenceMode.RelativeUncertainty: 'RelativeUncertainty'>, relative_uncertainty_fraction=1.0, absolute_uncertainty=None, protocol_replacements=None)[source]¶ A set of convenience options used when creating estimation workflows.
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__init__
(convergence_mode=<ConvergenceMode.RelativeUncertainty: 'RelativeUncertainty'>, relative_uncertainty_fraction=1.0, absolute_uncertainty=None, protocol_replacements=None)[source]¶ Constructs a new WorkflowOptions object.
- Parameters
convergence_mode (WorkflowOptions.ConvergenceMode) – The mode which governs how workflows should decide when they have reached convergence.
relative_uncertainty_fraction (float, optional) –
If the convergence mode is set to RelativeUncertainty, then workflows will by default run simulations until the estimated uncertainty is less than
relative_uncertainty_fraction * property_to_estimate.uncertainty
absolute_uncertainty (propertyestimator.unit.Quantity, optional) – If the convergence mode is set to AbsoluteUncertainty, then workflows will by default run simulations until the estimated uncertainty is less than the absolute_uncertainty
protocol_replacements (dict of str and str, optional) – A dictionary with keys of the types of protocols which should be replaced with those protocols named by the values.
Methods
__init__
([convergence_mode, …])Constructs a new WorkflowOptions object.
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class
ConvergenceMode
[source]¶ The available options for deciding when a workflow has converged. For now, these options include running until the computed uncertainty of a property is within a relative fraction of the measured uncertainty (ConvergenceMode.RelativeUncertainty) or is less than some absolute value (ConvergenceMode.AbsoluteUncertainty).
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