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
.
NOTE: (as of 14 June 2024) wfl
is only tested against the latest ASE pip release, currently v3.23.0.
For the time being, v3.22.1 is the minimum version listed as a (pip) prerequisite of wfl
, because
it at least mostly works, but it may not be fully compatible and is not actively tested.
v0.2.3:
Add wfl.generate.neb, with required improved support for passing ConfigSet.groups() to autoaparallelized functions
Improved handling of old and new style ase.calculators.espresso.Espresso initialization
v0.2.2:
v0.2.1:
v0.2.0:
rng
argument, for example
rng = np.random.default_rng(1)
md_configs = md.md(..., rng=rng, ...)
v0.1.0:
Vasp
, to allow for things like GGA followed by HSE