WorkflowResult

class openff.evaluator.workflow.WorkflowResult[source]

The result of executing a Workflow as part of a WorkflowGraph.

Methods

`__init__`()
`from_json`(file_path)	Create this object from a JSON file.
`get_attributes`([attribute_type])	Returns all attributes of a specific attribute_type.
`json`([file_path, format])	Creates a JSON representation of this class.
`parse_json`(string_contents)	Parses a typed json string into the corresponding class structure.
`validate`([attribute_type])	Validate the values of the attributes.

Attributes

`data_to_store`	Paths to the data objects to store.
`exceptions`	Any exceptions raised by the layer while estimating the property.
`gradients`	The gradients of the estimated value with respect to the specified force field parameters.
`value`	The estimated value of the property and the uncertainty in that value.
`workflow_id`	The id of the workflow associated with this result.

workflow_id

The id of the workflow associated with this result. The default value of this attribute is not set and must be set by the user..

value

The estimated value of the property and the uncertainty in that value. The default value of this attribute is not set. This attribute is optional.

gradients

The gradients of the estimated value with respect to the specified force field parameters. The default value of this attribute is [].

exceptions

Any exceptions raised by the layer while estimating the property. The default value of this attribute is [].

data_to_store

Paths to the data objects to store. The default value of this attribute is [].

validate(attribute_type=None)[source]

Validate the values of the attributes. If attribute_type is set, only attributes of that type will be validated.

Parameters: attribute_type (type of Attribute, optional) – The type of attribute to validate.
Raises: ValueError or AssertionError –

classmethod from_json(file_path)

Create this object from a JSON file.

classmethod get_attributes(attribute_type=None)

Returns all attributes of a specific attribute_type.

Parameters: attribute_type (type of Attribute, optional) – The type of attribute to search for.
Returns: The names of the attributes of the specified type.
Return type: list of str

json(file_path=None, format=False)

Creates a JSON representation of this class.

Parameters

file_path (str, optional) – The (optional) file path to save the JSON file to.
format (bool) – Whether to format the JSON or not.

Returns

The JSON representation of this class.

Return type

str

classmethod parse_json(string_contents)

Parses a typed json string into the corresponding class structure.