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 on 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 documentation

Renames:

• generic.run() -> generic.calculate()
• wfl.map.run() -> wfl.map.map()
• wfl.generate.md.sample() -> wfl.generate.md.md()
• wfl.generate.optimize.run() -> wfl.generate.optimize.optimize()
• wfl.generate.buildcell.run() -> wfl.generate.buildcell.buildcell()
• wfl.generate.minimahopping.run() -> wfl.generate.minimahopping.minimahopping()
• phonopy.run() -> phonopy.phonopy()
• smiles.run() -> smiles.smiles()
• wfl.descriptors.quippy.calc() -> wfl.descriptors.quippy.calculate()