WorkflowResult¶
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class
openff.evaluator.workflow.
WorkflowResult
[source]¶ The result of executing a Workflow as part of a WorkflowGraph.
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__init__
()¶ Initialize self. See help(type(self)) for accurate signature.
Methods
__init__
()Initialize self.
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[, encoding])Parses a typed json string into the corresponding class structure.
validate
([attribute_type])Validate the values of the attributes.
Attributes
Paths to the data objects to store.
Any exceptions raised by the layer while estimating the property.
The gradients of the estimated value with respect to the specified force field parameters.
The estimated value of the property and the uncertainty in that value.
The id of the workflow associated with this result.
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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..
- Type
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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.
- Type
Measurement
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gradients
¶ The gradients of the estimated value with respect to the specified force field parameters. The default value of this attribute is
[]
.- Type
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exceptions
¶ Any exceptions raised by the layer while estimating the property. The default value of this attribute is
[]
.- Type
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data_to_store
¶ Paths to the data objects to store. The default value of this attribute is
[]
.- Type
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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 –
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classmethod
from_json
(file_path)¶ Create this object from a JSON file.
- Parameters
file_path (str) – The path to load the JSON from.
- Returns
The parsed class.
- Return type
cls
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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
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json
(file_path=None, format=False)¶ Creates a JSON representation of this class.
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