DielectricConstant¶
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class
propertyestimator.properties.
DielectricConstant
(thermodynamic_state=None, phase=, substance=None, value=None, uncertainty=None, gradients=None, source=None)[source]¶ A class representation of a dielectric property
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__init__
(thermodynamic_state=None, phase=, substance=None, value=None, uncertainty=None, gradients=None, source=None)¶ Constructs a new PhysicalProperty object.
- Parameters
thermodynamic_state (ThermodynamicState) – The thermodynamic state that the property was measured in.
phase (PropertyPhase) – The phase that the property was measured in.
substance (Substance) – The composition of the substance that was measured.
value (unit.Quantity) – The value of the measured physical property.
uncertainty (unit.Quantity) – The uncertainty in the measured value.
source (Source) – The source of this property.
Methods
__init__
([thermodynamic_state, phase, …])Constructs a new PhysicalProperty object.
Returns the default workflow to use when estimating this property by reweighting existing data.
get_default_simulation_workflow_schema
([options])Returns the default workflow to use when estimating this property from direct simulations.
get_default_workflow_schema
(calculation_layer)Returns the default workflow schema to use for a specific calculation layer.
json
()Creates a JSON representation of this class.
parse_json
(string_contents[, encoding])Parses a typed json string into the corresponding class structure.
set_value
(value, uncertainty)Set the value and uncertainty of this property.
Attributes
Additional metadata associated with this property, such as file paths to coordinate files or …
multi_component_property
The pressure at which the property was collected.
required_data_class
The temperature at which the property was collected.
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static
get_default_workflow_schema
(calculation_layer, options=None)[source]¶ Returns the default workflow schema to use for a specific calculation layer.
- Parameters
calculation_layer (str) – The calculation layer which will attempt to execute the workflow defined by this schema.
options (WorkflowOptions) – The options to use when setting up the default workflows.
- Returns
The default workflow schema.
- Return type
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static
get_default_simulation_workflow_schema
(options=None)[source]¶ Returns the default workflow to use when estimating this property from direct simulations.
- Parameters
options (WorkflowOptions) – The default options to use when setting up the estimation workflow.
- Returns
The schema to follow when estimating this property.
- Return type
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static
get_default_reweighting_workflow_schema
(options=None)[source]¶ Returns the default workflow to use when estimating this property by reweighting existing data.
- Parameters
options (WorkflowOptions) – The default options to use when setting up the estimation workflow.
- Returns
The schema to follow when estimating this property.
- Return type
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json
()¶ Creates a JSON representation of this class.
- Returns
The JSON representation of this class.
- Return type
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property
metadata
¶ Additional metadata associated with this property, such as file paths to coordinate files or …
All property metadata will be made accessible to property estimation workflows.
- Type
dict of str and Any
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classmethod
parse_json
(string_contents, encoding='utf8')¶ Parses a typed json string into the corresponding class structure.
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property
pressure
¶ The pressure at which the property was collected.
- Type
propertyestimator.unit.Quantity or None
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set_value
(value, uncertainty)¶ Set the value and uncertainty of this property.
- Parameters
value (propertyestimator.unit.Quantity) – The value of the property.
uncertainty (propertyestimator.unit.Quantity) – The uncertainty in the properties value.
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