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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 combiningConfigSetobjects - Improved
wfl.generate.mdlogging - 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.
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