# Workflow

class `propertyestimator.workflow.``Workflow`(physical_property, global_metadata, workflow_uuid=None)

  Encapsulates and prepares a workflow which is able to estimate a physical property.

  `__init__`(physical_property, global_metadata, workflow_uuid=None)

    Constructs a new Workflow object.

    Parameters

      - physical_property (PhysicalProperty) – The property which this workflow aims to calculate.

      - global_metadata (dict of str and Any) – A dictionary of the global metadata available to each of the workflow properties.

      - workflow_uuid (str, optional) – An optional uuid to assign to this workflow. If none is provided, one will be chosen at random.

  Methods

  `__init__`(physical_property, global_metadata) | Constructs a new Workflow object.
  `generate_default_metadata`(physical_property, …) | Generates a default global metadata dictionary.
  `replace_protocol`(old_protocol, new_protocol) | Replaces an existing protocol with a new one, while updating all input and local references to point to the new protocol.

  Attributes

  `schema` |

  `replace_protocol`(old_protocol, new_protocol)

    Replaces an existing protocol with a new one, while updating all input and local references to point to the new protocol.

    The main use of this method is when merging multiple protocols into one.

    Parameters

      - old_protocol (protocols.BaseProtocol or str) – The protocol (or its id) to replace.

      - new_protocol (protocols.BaseProtocol or str) – The new protocol (or its id) to use.

  static `generate_default_metadata`(physical_property, force_field_path, parameter_gradient_keys=None, workflow_options=None)

    Generates a default global metadata dictionary.

    Parameters

      - physical_property (PhysicalProperty) – The physical property whose arguments are available in the global scope.

      - force_field_path (str) – The path to the force field parameters to use in the workflow.

      - parameter_gradient_keys (list of ParameterGradientKey) – A list of references to all of the parameters which all observables should be differentiated with respect to.

      - workflow_options (WorkflowOptions, optional) – The options provided when an estimate request was submitted.

    Returns

      The metadata dictionary, with the following keys / types:

      - thermodynamic_state: ThermodynamicState - The state (T,p) at which the

          property is being computed

      - substance: Substance - The composition of the system of interest.

      - components: list of Substance - The components present in the system for

          which the property is being estimated.

      - target_uncertainty: propertyestimator.unit.Quantity - The target uncertainty with which

          properties should be estimated.

      - per_component_uncertainty: propertyestimator.unit.Quantity - The target uncertainty divided

          by the sqrt of the number of components in the system + 1

      - force_field_path: str - A path to the force field parameters with which the

          property should be evaluated with.

      - parameter_gradient_keys: list of ParameterGradientKey - A list of references to all of the

          parameters which all observables should be differentiated with respect to.

    Return type

      dict of str, Any