WorkflowCalculationLayer
- class openff.evaluator.layers.workflow.WorkflowCalculationLayer[source]
An calculation layer which uses the built-in workflow framework to estimate sets of physical properties.
Methods
__init__()Returns the type of CalculationLayerSchema required by this layer.
schedule_calculation(calculation_backend, ...)Submit the proposed calculation to the backend of choice.
workflow_to_layer_result(queued_properties, ...)Converts a list of WorkflowResult to a list of CalculationLayerResult objects.
- static workflow_to_layer_result(queued_properties, provenance, workflow_results, **_)[source]
Converts a list of WorkflowResult to a list of CalculationLayerResult objects.
- Parameters
queued_properties (list of PhysicalProperty) – The properties being estimated by this layer
provenance (dict of str and str) – The provenance of each property.
workflow_results (list of WorkflowResult) – The results of each workflow.
- Returns
The calculation layer result objects.
- Return type
list of CalculationLayerResult
- abstract classmethod required_schema_type()
Returns the type of CalculationLayerSchema required by this layer.
- Returns
The required schema type.
- Return type
type of CalculationLayerSchema
- classmethod schedule_calculation(calculation_backend, storage_backend, layer_directory, batch, callback, synchronous=False)
Submit the proposed calculation to the backend of choice.
- Parameters
calculation_backend (CalculationBackend) – The backend to the submit the calculations to.
storage_backend (StorageBackend) – The backend used to store / retrieve data from previous calculations.
layer_directory (str) – The directory in which to store all temporary calculation data from this layer.
batch (Batch) – The batch of properties to estimate with the layer.
callback (function) – The function to call when the backend returns the results (or an error).
synchronous (bool) – If true, this function will block until the calculation has completed. This is mainly intended for debugging purposes.