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