Using atomate2 with FireWorks#
This tutorial will document how to use atomate2 with FireWorks. FireWorks allows you to easily submit and manage thousands of jobs at once.
Follow the FireWorks Setup in the Jobflow documentation to install FireWorks.
Once you have constructed your workflow using atomate2, you can convert it to a
FireWorks workflow using the
The workflow can then be submitted to the launchpad in the usual way. For example, to
submit an MgO band structure workflow using FireWorks:
from fireworks import LaunchPad from atomate2.vasp.flows.core import RelaxBandStructureMaker from jobflow.managers.fireworks import flow_to_workflow from pymatgen.core import Structure # construct a rock salt MgO structure mgo_structure = Structure( lattice=[[0, 2.13, 2.13], [2.13, 0, 2.13], [2.13, 2.13, 0]], species=["Mg", "O"], coords=[[0, 0, 0], [0.5, 0.5, 0.5]], ) # make a band structure flow to optimise the structure and obtain the band structure bandstructure_flow = RelaxBandStructureMaker().make(mgo_structure) # convert the flow to a fireworks WorkFlow object wf = flow_to_workflow(bandstructure_flow) # submit the workflow to the FireWorks launchpad lpad = LaunchPad.auto_load() lpad.add_wf(wf)
Additional details about interfacing Jobflow-based packages with FireWorks can be found in the Running Jobflow with FireWorks guide.