SimulationLayer¶
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class
propertyestimator.layers.
SimulationLayer
[source]¶ A calculation layer which aims to calculate physical properties directly from molecular simulation.
Warning
This class is experimental and should not be used in a production environment.
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__init__
()¶ Initialize self. See help(type(self)) for accurate signature.
Methods
Initialize self.
schedule_calculation
(calculation_backend, …)Submit the proposed calculation to the backend of choice.
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static
schedule_calculation
(calculation_backend, storage_backend, layer_directory, data_model, callback, synchronous=False)[source]¶ Submit the proposed calculation to the backend of choice.
- Parameters
calculation_backend (PropertyEstimatorBackend) – The backend to the submit the calculations to.
storage_backend (PropertyEstimatorStorage) – The backend used to store / retrieve data from previous calculations.
layer_directory (str) – The local directory in which to store all local, temporary calculation data from this layer.
data_model (PropertyEstimatorServer.ServerEstimationRequest) – The data model encoding the proposed calculation.
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.
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