This release is a pre-release and may not be stable for production use.
Faunus
Experimental Rust implementation of Faunus — a molecular simulation framework for Monte Carlo and Langevin dynamics with support for arbitrary potentials, Ewald summation, coarse-grained models, and GPU-accelerated dynamics.
Install
Prebuilt binary — no Rust toolchain required:
pip install faunus # or: uv tool install faunus
To build from source instead, install the Rust toolchain and run:
cargo install --git https://github.com/mlund/faunus-rs faunus --features gpu
Usage
faunus run --input input.yaml
See examples/ for simulation setups and the documentation for details.
Claude Code
The faunus skill helps create YAML input files and run simulations. It
triggers automatically, e.g.:
Set up an NPT simulation of 256 SPC/E water molecules with Ewald summation
Examples
| Command | Description |
|---|---|
scripts/twobody.sh |
Free energy between two rigid multipolar bodies |
1 maintainer
Metadata
1 maintainer
Release files for faunus 3.0.0b3
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| File | Reset | |||
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| faunus-3.0.0b3-py3-none-win_amd64.whl | Python 3 | none | Windows x86-64 | Details |
| faunus-3.0.0b3-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl | Python 3 | none | Linux glibc 2.17+ x86-64 | Details |
| faunus-3.0.0b3-py3-none-manylinux_2_17_aarch64.manylinux2014_aarch64.whl | Python 3 | none | Linux glibc 2.17+ ARM64 | Details |
| faunus-3.0.0b3-py3-none-macosx_11_0_arm64.whl | Python 3 | none | macOS 11.0+ ARM64 | Details |
| faunus-3.0.0b3-py3-none-macosx_10_12_x86_64.whl | Python 3 | none | macOS 10.12+ x86-64 | Details |
Total release size: 31.1 MB
Release files / faunus-3.0.0b3-py3-none-win_amd64.whl
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