ProtocolSchema

class openff.evaluator.workflow.schemas.ProtocolSchema(unique_id=None, protocol_type=None, inputs=None)[source]

A json serializable representation of a workflow protocol.

__init__(unique_id=None, protocol_type=None, inputs=None)[source]

Methods

`__init__`([unique_id, protocol_type, inputs])
`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.
`to_protocol`()	Creates a new protocol object from this schema.
`validate`([attribute_type])	Validate the values of the attributes.

Attributes

`id`	The unique id associated with the protocol.
`inputs`	The inputs to the protocol.
`type`	The type of protocol associated with this schema.

id

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

Type: str

type

The type of protocol associated with this schema. The default value of this attribute is not set and must be set by the user.. This attribute is read-only.

Type: str

inputs

The inputs to the protocol. The default value of this attribute is not set and must be set by the user.. This attribute is read-only.

Type: dict

to_protocol()[source]

Creates a new protocol object from this schema.

Returns: The protocol created from this schema.
Return type: Protocol

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

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 –