quacc – automate quantum chemistry and materials science workflows

quacc is a workflow platform designed for computational materials science and quantum chemistry. It provides a common framework for defining calculations, assembling them into reproducible workflows, and dispatching those calculations across a wide variety of computing environments.

The software is particularly useful for researchers who need to move beyond individual calculations towards automated or high-throughput studies. Workflows can run on a local workstation, an HPC cluster, cloud infrastructure, or combinations of these resources. Rather than imposing a single workflow engine, quacc provides a unified interface that can work with several workflow-management systems.

The project builds heavily on the Atomic Simulation Environment and software developed around the Materials Project ecosystem. It provides ready-made recipes for common computational tasks while allowing researchers to construct their own workflows when more specialised calculations are required. Supported use cases cover quantum chemistry, density functional theory, atomistic simulations, phonons, defects and machine-learning interatomic potentials.

quacc also provides interfaces to a range of electronic-structure and atomistic simulation software. Its workflow abstraction separates the scientific calculation from the system used to execute it, which can simplify moving the same computational procedure between a workstation and larger computing resources.

This is free and open source software.

Key Features

• Build and automate quantum chemistry and computational materials science workflows.
• Run calculations locally, on HPC systems, in the cloud, or across mixed computing environments.
• Provides ready-made recipes for common atomistic and electronic-structure calculations.
• Integrates with multiple workflow-management systems through a common interface.
• Builds on the Atomic Simulation Environment and Materials Project software ecosystem.

Website: github.com/Quantum-Accelerators/quacc
Support:
Developer: Rosen Research Group, Princeton University
License: BSD 3-Clause License

quacc is written in Python. Learn Python with our recommended free books and free tutorials.

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