Overview

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

wfl and its dependencies may be installed via pip install wfl.

Recent changes

v0.3.2:

• Add + operator for combining ConfigSet objects
• Improved wfl.generate.md logging
• Little bug fixes / error message improvements

v0.3.1:

• additional updates to file-based calculators for ASE v3.23.
• fixes to parity plots

v0.3.0:

• Update the file-based calculators (Orca, FHI-Aims, Vasp, Quantum Espresso, Castep) to work with with ASE v3.23. This update breaks backwards-compatibility. For compatibility with with the ASE v3.22 see use wfl v0.2.8 or earlier.

v0.2.8:

• Latest version compatible with ASE v3.22.x. To install, use pip install wfl==0.2.8.

For older changes see documentation.