A toolkit for building high-performance molecular simulations on JAX
kUPS provides composable, differentiable primitives — samplers, potentials, and propagators — with hardware acceleration on CPU, GPU, and TPU.
Documentation | Quick Start | Features | Examples
Installation
| Standard Installation |
pip install kups
|
| GPU Support |
pip install kups[cuda]
|
| Development |
git clone https://github.com/cusp-ai-oss/kups.git
cd kUPS
uv sync
|
Quick Start
Monte Carlo Simulation (GCMC)
cd examples
kups_mcmc_rigid mcmc_rigid.yaml
Molecular Dynamics (Lennard-Jones)
cd examples
kups_md md_lj_argon_nvt.yaml
Features
|
Simulation Methods
|
Force Fields & Potentials
|
|
Core Capabilities
|
Performance & Integration
|
Documentation
Full documentation is available at cusp-ai-oss.github.io/kUPS.
Building docs locally
To build the docs locally run ./docs/scripts/build.sh, which executes and renders all documentation notebooks and generates API pages in markdown.
./docs/scripts/build.sh # build into site/
./docs/scripts/build.sh --serve # serve with live updates on http://127.0.0.1:8000
Citation
If you use kUPS in your research, please cite:
@software{kups2026,
author = {Gao, Nicholas
and K{\"o}hler, Jonas
and Hanke, Felix
and Ramanan, Anita
and Moubarak, Elias
and Morrow, Joe
and de Haan, Pim
and Openshaw, Hannah
and Welling, Max
and CuspAI Team},
title = {kUPS - a universal particle simulation toolkit},
year = {2026},
url = {https://github.com/cusp-ai-oss/kups}
}
License
Apache License 2.0 — see LICENSE.
1 maintainer
Metadata
1 maintainer
Release files for kups 1.0.7
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Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| kups-1.0.7.tar.gz | 362.5 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| kups-1.0.7-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 845.1 kB
Release files / kups-1.0.7.tar.gz
| Download URL | kups-1.0.7.tar.gz |
|---|---|
| Size | 362.5 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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Transparency logRelease files / kups-1.0.7-py3-none-any.whl
| Download URL | kups-1.0.7-py3-none-any.whl |
|---|---|
| Size | 482.6 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
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PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Sep 18, 2026.
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