PropertyEstimatorSubmission

class propertyestimator.client.PropertyEstimatorSubmission(properties=None, force_field_source=None, options=None, parameter_gradient_keys=None)[source]

Represents a set of properties to be estimated by the server backend, the parameters which will be used to estimate them, and options about how the properties will be estimated.

Warning

This class is still heavily under development and is subject to rapid changes.

properties

The list of physical properties to estimate.

Type

list of PhysicalProperty

options

The options which control how the properties are estimated.

Type

PropertyEstimatorOptions

force_field_source

The source of the force field parameters used during the calculations.

Type

ForceFieldSource

__init__(properties=None, force_field_source=None, options=None, parameter_gradient_keys=None)[source]

Constructs a new PropertyEstimatorSubmission object.

Parameters
  • properties (list of PhysicalProperty) – The list of physical properties to estimate.

  • options (PropertyEstimatorOptions) – The options which control how the properties are estimated.

  • force_field_source (ForceFieldSource) – The source of the force field parameters used during the calculations.

  • parameter_gradient_keys (list of ParameterGradientKey) – A list of references to all of the parameters which all observables should be differentiated with respect to.

Methods

__init__([properties, force_field_source, …])

Constructs a new PropertyEstimatorSubmission object.

json()

Creates a JSON representation of this class.

parse_json(string_contents[, encoding])

Parses a typed json string into the corresponding class structure.

json()

Creates a JSON representation of this class.

Returns

The JSON representation of this class.

Return type

str

classmethod parse_json(string_contents, encoding='utf8')

Parses a typed json string into the corresponding class structure.

Parameters
  • string_contents (str or bytes) – The typed json string.

  • encoding (str) – The encoding of the string_contents.

Returns

The parsed class.

Return type

Any