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Welcome to Workflow’s documentation!

Welcome to Workflow’s documentation!#

A Python toolkit for building interatomic potential creation and atomistic simulation workflows.

The main function 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.

Basic use of the workflow is introduced through an example. The overall design of the workflow-specific code structures (e.g. how configurations are handled, mechanism to parallelise operations and to submit as queued jobs) are covered in Overview. Currently implemented self-contained per-configuration operations are sketched out in Operations. Description of GAP-RSS workflow, built out of these modular operations is described in GAP-RSS. There are also examples of common tasks to get started with and a Python API.

Installation#

Quick start that installs all of the mandatory dependencies:

python3 -m pip install git+https://github.com/libAtoms/workflow

Warning

wfl requires ASE, so ase is listed as a pip dependency, and if not already installed, pip install will install the latest pypi release. However, because of the large delay in producing new releases, the latest pypi version is often quite old, and wfl has some functionality that requires a newer version. To ensure a sufficiently up-to-date version is available, before installing wfl install the latest ase from gitlab, with a command such as

python3 -m pip install git+https://gitlab.com/ase/ase

Repository#

Please find the code, raise issues and cotribute at libAtoms/workflow.

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