quacc 0.0.2

Enhance ASE for high-throughput DFT

QuAcc (🚧 Under Construction 🚧)

The Quantum Accelerator (QuAcc) supercharges your code to support high-throughput, database-driven computational materials science and quantum chemistry. Primarily, QuAcc seeks to enable a seamless interface between the Atomic Simulation Environment (ASE) and Jobflow for rapid workflow development and prototyping.

This package is heavily inspired by Atomate2, which I also recommend checking out.

Warning: Currently, this package should be considered highly experimental.

Example: EMT + VASP Flow

from ase.build import bulk
from jobflow import Flow
from jobflow.managers.local import run_locally

from quacc.recipes.emt.core import RelaxMaker as EMTRelaxMaker
from quacc.recipes.vasp.core import RelaxMaker as VaspRelaxMaker

# Make a bulk Cu structure
atoms = bulk("Cu")

# Make a flow consisting of an EMT relaxation followed by a VASP relaxation.
# By default, VASP will be run using Custodian for on-the-fly error handling.
job1 = EMTRelaxMaker().make(atoms)
job2 = VaspRelaxMaker(preset="BulkRelaxSet").make(job1.output["atoms"])

flow = Flow([job1, job2])

# Run the flow locally, with all output data stored in a convenient schema
responses = run_locally(flow, create_folders=True)

Example: GFN2-xTB + Gaussian + ORCA Flow with FireWorks

from ase.build import molecule
from fireworks import LaunchPad
from jobflow import Flow
from jobflow.managers.fireworks import flow_to_workflow

from quacc.recipes.xtb.core import RelaxMaker as XTBRelaxMaker
from quacc.recipes.gaussian.core import RelaxMaker as GaussianRelaxMaker
from quacc.recipes.orca.core import StaticMaker as OrcaStaticMaker

# Make an H2 molecule
atoms = molecule("H2")

# Make a flow consisting of a GFN2-xTB relaxation followed by a Gaussian relaxation
# and then an ORCA static calculation
job1 = XTBRelaxMaker(method="GFN2-xTB").make(atoms)
job2 = GaussianRelaxMaker(xc="PBE").make(job1.output["atoms"])
job3 = OrcaStaticMaker(xc="wB97M-V").make(job2.output["atoms"])

flow = Flow([job1, job2, job3])

# Convert the flow to a FireWorks workflow and add it to the launchpad.
# Database-friendly results will be deposited in your JobFlow DB
wf = flow_to_workflow(flow)
lpad = LaunchPad.auto_load()
lpad.add_wf(wf)

Installation

1. Run the following command, ideally in a fresh Python 3.10+ environment: pip install quacc. For the most recent development version, instead run pip install git+https://github.com/arosen93/quacc.git.

2. Follow the instructions in ASE's documentation for how to set up the ASE calculator(s) you plan to use.

3. Define the following environment variables (e.g. in your ~/.bashrc) to use Jobflow and Fireworks, in addition to any that you have set in Step 2. Example .yaml files are provided here.

# Jobflow requirements
# (details: https://materialsproject.github.io/jobflow/jobflow.settings.html)
export JOBFLOW_CONFIG_FILE="/path/to/config/jobflow_config/jobflow.yaml"

# FireWorks requirements
# (details: https://materialsproject.github.io/fireworks)
export FW_CONFIG_FILE='/path/to/config/fw_config/FW_config.yaml'

License

QuAcc is released under a modified BSD license.