CalculationSource

class openff.evaluator.datasets.CalculationSource(fidelity=None, provenance=None)[source]

Contains any metadata about how a physical property was calculated.

This includes at which fidelity the property was calculated at (e.g Direct simulation, reweighting, …) in addition to the parameters which were used as part of the calculations.

fidelity

The fidelity at which the property was calculated

Type

str

provenance

A dictionary containing information about how the property was calculated.

Type

dict of str and Any

__init__(fidelity=None, provenance=None)[source]

Constructs a new CalculationSource object.

Parameters

  • fidelity (str) – The fidelity at which the property was calculated

  • provenance (dict of str and Any) – A dictionary containing information about how the property was calculated.

Methods

__init__([fidelity, provenance])

Constructs a new CalculationSource object.

from_json(file_path)

Create this object from a JSON file.

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.
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

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