Automation with Quacc

Quacc

The  Quantum Accelerator  (Quacc) comes with several pre-made jobs and workflows, including for VASP. Below is an example for running a structure relaxation with quacc.
from ase.io import read
from quacc.recipes.vasp.core import relax_job

# Read in the structure to make an Atoms object
atoms = read("MyStructure.cif")

# Run a relaxation, including modification of the cell shape/volume
output = relax_job(atoms, relax_cell=True)
Quacc will run VASP, along with all the benefits outlined in  🦾⁠⁠Using ASE to run VASP⁠ . This includes automated error handling and more. A submission script can be found in  🔔⁠⁠Submitting Jobs⁠ .
When completed, all the files will be gzip'd by default to save space. To unzip them all, simply run gunzip * in that directory. For additional details on how to use quacc, refer to the dedicated  documentation  (specifically the Recipes and Settings Management user guides).