Batch

class openff.evaluator.server.Batch[source]

Represents a batch of physical properties which are being estimated by the server for a given set of force field parameters.

The expectation is that this object will be passed between calculation layers, whereby each layer will attempt to estimate each of the queued_properties. Those properties which can be estimated will be moved to the estimated_properties set, while those that couldn’t will remain in the queued_properties set ready for the next layer.

__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

`enable_data_caching`	Whether the server should attempt to cache any data, mainly the output of simulations, produced by this batch for future re-processing (e.g for reweighting).
`estimated_properties`	The set of properties which have been successfully estimated.
`exceptions`	The set of properties which have yet to be, or are currently being estimated.
`force_field_id`	The id of the force field being used to estimatethis batch of properties.
`id`	The unique id of this batch.
`options`	The options being used to estimate this batch.
`parameter_gradient_keys`	The parameters that this batch of physical properties should be differentiated with respect to.
`queued_properties`	The set of properties which have yet to be estimated.
`unsuccessful_properties`	The set of properties which have been could not be estimated.

id

The unique id of this batch.

Type: str

force_field_id

The id of the force field being used to estimatethis batch of properties. The default value of this attribute is not set and must be set by the user..

Type: str

options

The options being used to estimate this batch. The default value of this attribute is not set and must be set by the user..

Type: RequestOptions

parameter_gradient_keys

The parameters that this batch of physical properties should be differentiated with respect to. The default value of this attribute is not set and must be set by the user..

Type: list

enable_data_caching

Whether the server should attempt to cache any data, mainly the output of simulations, produced by this batch for future re-processing (e.g for reweighting). The default value of this attribute is True.

Type: bool

queued_properties

The set of properties which have yet to be estimated. The default value of this attribute is [].

Type: list

estimated_properties

The set of properties which have been successfully estimated. The default value of this attribute is [].

Type: list

unsuccessful_properties

The set of properties which have been could not be estimated. The default value of this attribute is [].

Type: list

exceptions

The set of properties which have yet to be, or are currently being estimated. The default value of this attribute is [].

Type: list

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 –

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