WorkflowCalculationSchema

class openff.evaluator.layers.workflow.WorkflowCalculationSchema[source]

A schema which encodes the options and the workflow schema that a CalculationLayer should use when estimating a given class of physical properties using the built-in workflow framework.

__init__()

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

absolute_tolerance

The absolute uncertainty that the property should be estimated to within.

relative_tolerance

The relative uncertainty that the property should be estimated to within, i.e relative_tolerance * measured_property.uncertainty.

workflow_schema

The workflow schema to use when estimating properties.

workflow_schema

The workflow schema to use when estimating properties. The default value of this attribute is not set and must be set by the user..

Type

WorkflowSchema

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

absolute_tolerance

The absolute uncertainty that the property should be estimated to within. This attribute is mutually exclusive with the relative_tolerance attribute. The default value of this attribute is not set. This attribute is optional.

Type

Quantity

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

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.

Parameters

string_contents (str or bytes) – The typed json string.

Returns

The parsed class.

Return type

Any

relative_tolerance

The relative uncertainty that the property should be estimated to within, i.e relative_tolerance * measured_property.uncertainty. This attribute is mutually exclusive with the absolute_tolerance attribute. The default value of this attribute is not set. This attribute is optional.

Type

float