class propertyestimator.layers.SimulationLayer[source]

A calculation layer which aims to calculate physical properties directly from molecular simulation.


This class is experimental and should not be used in a production environment.


Initialize self. See help(type(self)) for accurate signature.



Initialize self.

schedule_calculation(calculation_backend, …)

Submit the proposed calculation to the backend of choice.

static schedule_calculation(calculation_backend, storage_backend, layer_directory, data_model, callback, synchronous=False)[source]

Submit the proposed calculation to the backend of choice.

  • 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.