quacc – The Quantum Accelerator 🦆
quacc is a flexible platform for computational materials science 💎 and quantum chemistry 🧪 that is built for the automation era 🔥. It is maintained by the Rosen Research Group at Princeton University.
-
quaccmakes it possible to easily run pre-made computational materials science workflows that can be efficiently dispatched anywhere: locally, HPC, the cloud, or any combination thereof. -
quaccgives you the freedom of choice. Through a single, unified interface to several workflow management solutions, you can use what best suits your unique computing needs. -
quaccleverages community resources so we don't reinvent the wheel. It is built around the Atomic Simulation Environment and much of the software infrastructure powering the Materials Project.
Documentation 📖
... or skip to one of the following sections:
Citation 📝
If you use quacc in your work, please cite it as follows:
A.S. Rosen, N. Goyal, B. Ayers, V. Bansal, J.H. Baratta, S.M. Blau, Y. Chiang, S. Choi, O.A. Cohen, B. Dallmann, T. Demeyere, W. Engler, Y.-W. Fang, I. Furrick, E. Huerta, H. Kim, H. Kondo, A. Kumar, J. Kwon, O. Mamun, C.B. Musgrave III, H. Oliaei, A. Sahau, D. Sarpa, B.X. Shi, Y. Shi, X. Wang, R.B. Wexler. Democratizing Atomistic Simulation Workflows for the AI Era with the Quantum Accelerator. arXiv:2609.33823 (2026).
License ⚖️
quacc is released under a BSD 3-Clause license.
Acknowledgment
This material is based upon work supported by the National Science Foundation under Award No. OAC-2514141.
1 maintainer
Metadata
1 maintainer
Release files for quacc 1.6.1
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| quacc-1.6.1.tar.gz | 156.5 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| quacc-1.6.1-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 384.3 kB
Release files / quacc-1.6.1.tar.gz
| Download URL | quacc-1.6.1.tar.gz |
|---|---|
| Size | 156.5 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
79065f8f78b4ca2c28972ccceb571e19ddd67c838750a72ac6921f0f4652703e
|
|
BLAKE2b-256 checksum How to use checksums |
7d516707b836ff00f21ace9c05b03cf3e0102c9b190ed157f7bdd610be949e6f
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Release files / quacc-1.6.1-py3-none-any.whl
| Download URL | quacc-1.6.1-py3-none-any.whl |
|---|---|
| Size | 227.8 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
1ca9520fea443d3e03aae27033bff99afc14194d7988397391983e23a061df78
|
|
BLAKE2b-256 checksum How to use checksums |
936b6c4b85f6ab17431785396de0ccd342ad202a4f97b4520cc50e4a7c7d49c2
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
