WorkflowOptions

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.

__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.

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).