Workflow is A Python toolkit for building interatomic potential creation and atomistic simulation workflows.
The main functions of Workflow is to efficiently parallelise operations over a set of atomic configurations (Atomic Simulation Environment's "Atoms" objects). Given an operation that is defined to act a single configuration (e.g. evaluate energy of a structure with CASTEP ASE calculator), Workflow may apply the operation to multiple configurations in parallel. Workflow also interfaces with ExPyRe to manage evaluation of (autoparallelized) python functions via a queueing system on a (remote) cluster.
For examples and more information see docummentation