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()