A platform to enable high-throughput, database-driven quantum chemistry and computational materials science
Project description
quacc
– The Quantum Accelerator 🦆
quacc
is a flexible platform for computational materials science 💎 and quantum chemistry 🧪 that is built for the exascale era 🔥. It is maintained by the Rosen Research Group at Princeton University.
-
quacc
makes it possible to easily run pre-made workflows that can be efficiently dispatched anywhere: locally, HPC, the cloud, or any combination thereof. -
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.
Documentation 📖
... or skip straight to one of the following sections:
Demonstration ✨
🚀 Demo quacc
workflow using Covalent as one of the several supported workflow managers.
Citation 📝
If you use quacc
in your work, please cite it as follows:
- quacc – The Quantum Accelerator, https://doi.org/10.5281/zenodo.7720998.
License ⚖️
quacc
is released under a BSD 3-Clause license.
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.