executor

Tools for executing workflows

Modules

Classes

BespokeExecutor

The main class for generating a bespoke set of parameters for molecules based on bespoke optimization schemas.

BespokeExecutorOutput

A model that stores the current output of running bespoke fitting workflow including any partial or final results.

BespokeExecutorStageOutput

A model that stores the output of a particular stage in the bespoke fitting workflow e.g.

BespokeWorkerConfig

Configuration options for a bespoke executor worker.

BespokeFitClient

A client interface which can be used to connect to a BespokeFit executor instance to submit and retrieve results.

wait_until_complete

Wait for a specified optimization to complete and return the results.