BaseStoredData

class openff.evaluator.storage.data.BaseStoredData[source]

A base representation of cached data to be stored by a storage backend.

The expectation is that stored data may exist in storage as two parts:

A JSON serialized representation of this class (or a subclass), which contains lightweight information such as the state and composition of the system. Any larger pieces of data, such as coordinates or trajectories, should be referenced as a file name.

A directory like structure (either directly a directory, or some NetCDF like compressed archive) of ancillary files which do not easily lend themselves to be serialized within a JSON object, whose files are referenced by their file name by the data object.

The ancillary directory-like structure is not required if the data may be suitably stored in the data object itself.

__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.
`has_ancillary_data`()	Returns whether this data object requires an accompanying data directory-like structure.
`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_storage_query`()	Returns the storage query which would match this data object.
`validate`([attribute_type])	Validate the values of the attributes.

abstract classmethod has_ancillary_data()[source]

Returns whether this data object requires an accompanying data directory-like structure.

Returns: True if this class requires an accompanying data directory-like structure.
Return type: bool

to_storage_query()[source]

Returns the storage query which would match this data object.

Returns: The storage query which would match this data object.
Return type: BaseDataQuery

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 –