SimulationSchema

class openff.evaluator.layers.simulation.SimulationSchema[source]

A schema which encodes the options and the workflow schema that the SimulationLayer 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.

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

validate(attribute_type=None)

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 –

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