quacc
is a flexible platform for computational materials science π and quantum chemistry π§ͺ that is built for the exascale era π₯. It is maintained by the Rosen Research Group at Princeton University π―.
-
quacc
makes it possible to easily write complex workflows that can be run anywhere, anyhow. By anywhere, we mean locally, HPC, the cloud, or any combination thereof. By anyhow, we mean via one of several modern workflow management solutions -
quacc
leverages community resources. It is built around the Atomic Simulation Environment and much of the software infrastructure powering the Materials Project. -
quacc
gives you the freedom of choice. Through a single, unified interface to several supported workflow management solutions,quacc
lets you use what best suits your unique computing needs. -
quacc
has pre-made recipes for the following packages: DFTB+, Gaussian, GULP, NewtonNet, ORCA, Psi4, Q-Chem, tblite, and VASP. It's simple to add your favorite!
π Learn More Here! π
... or skip straight to one of the following sections:
- π§ Installation Guide
- π§ User Guide
- π€ Developer Guide
π Demo quacc
workflow using Covalent as one of the several supported workflow managers.
If you use quacc
in your work, please cite it as follows:
- quacc β The Quantum Accelerator, https://doi.org/10.5281/zenodo.7720998.
quacc
is released under a BSD 3-Clause license.