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 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 atomate2.vasp.powerups import add_metadata_to_flow
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)

# (Optional) add metadata to the flow task document.
# Could be useful to filter specific results from the database.
# For e.g., adding material project ID for the compound, use following lines
bandstructure_flow = add_metadata_to_flow(
    flow=bandstructure_flow,
    additional_fields={"mp_id": "mp-190"},
)

# 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.