BaseStoredData¶

class propertyestimator.storage.dataclasses.BaseStoredData[source]¶

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

The expectation is that stored data will 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 by this class as a filename.

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 name by the data object.

substance¶

A description of the composition of the stored system.

Type: Substance

thermodynamic_state¶

The state at which the data was collected.

Type: ThermodynamicState

source_calculation_id¶

The server id of the calculation which yielded this data.

Type: str

provenance¶

A dictionary containing the provenance information about how this data was generated.

Type: dict of str and Any

force_field_id¶

The server assigned unique id of the force field parameters used to generate the data.

Type: str

__init__()[source]¶: Constructs a new BaseStoredData object

Methods

`__init__`()	Constructs a new BaseStoredData object
`can_merge`(other_data)	Checks whether this piece of data stores the same amount of compatible information (or more) than another piece of stored data, and hence whether the two can be merged together.
`merge`(stored_data_1, stored_data_2)	Collapse two pieces of compatible stored data into one.

can_merge(other_data)[source]¶

Checks whether this piece of data stores the same amount of compatible information (or more) than another piece of stored data, and hence whether the two can be merged together.

Parameters: other_data (BaseStoredData) – The other stored data to compare against.
Returns: Returns True if this piece of data stores the same amount of information or more than another piece of data, or false if it contains less or incompatible data.
Return type: bool

classmethod merge(stored_data_1, stored_data_2)[source]¶

Collapse two pieces of compatible stored data into one.

Parameters

stored_data_1 (BaseStoredData) – The first piece of stored data.
stored_data_2 (BaseStoredData) – The second piece of stored data.

Returns

The merged stored data.

Return type

BaseStoredData