DFT Workflow
How to run a density functional theory (DFT) workflow for calculating / optimizing MOFs.
If you wish to run a QMOF-compatible workflow, we currently recommend using QuAcc, which has a QMOF "recipe" available at
from quacc.recipes.vasp.qmof import QMOFRelaxJob. The QMOF workflow can be run via the following code-block:from ase.io import read
from jobflow.managers.local import run_locally
from quacc.recipes.vasp.qmof import QMOFRelaxJob
# Read a MOF CIF
mof = read("mymof.cif")
# Make a QMOF-compatible job with on-the-fly error handling
job = QMOFRelaxJob().make(mof)
# Run the job locally, with all output data stored in a convenient schema
response = run_locally(job, create_folders=True)
Last modified 8mo ago