Using atomate2 with FireWorks

This tutorial will document how to configure atomate2 with FireWorks. FireWorks allows you to easily submit and manage thousands of jobs at once.

For now, follow the FireWorks instructions in the atomate1 documentation but ignore the parts pertaining to atomate1.

Once you have constructed your workflow using atomate2, you can convert it to a FireWorks workflow using the flow_to_workflow function. 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)