CalculationLayer
- class openff.evaluator.layers.CalculationLayer[source]
An abstract representation of a calculation layer whose goal is to estimate a set of physical properties using a single approach, such as a layer which employs direct simulations to estimate properties, or one which reweights cached simulation data to the same end.
Methods
__init__()Returns the type of CalculationLayerSchema required by this layer.
schedule_calculation(calculation_backend, ...)Submit the proposed calculation to the backend of choice.
- abstract classmethod required_schema_type()[source]
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)[source]
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.