feos-pets 0.1.0

Implementation of PeTS equation of state and corresponding Helmholtz energy functional.
Documentation

FeOs - PeTS

crate documentation documentation

Implementation of the PeTS equation of state and corresponding Helmholtz energy functional[^heier2018] within the FeOs project. This project contains a Rust implementation as well as bindings to Python.

Usage in Python

If you want to use feos-pets in Python, take a look at the feos-repository. feos contains multiple equation of state implementations in a single, easy-to-use Python package.

FeOs

FeOs is a framework for equations of state and classical density function theory

You can learn more about the principles behind FeOs here.

Installation

Add this to your Cargo.toml

[dependencies]
feos-pets = "0.1"

Test building python wheel

From within a Python virtual environment with maturin installed, type

maturin build --release --out dist --no-sdist -m build_wheel/Cargo.toml
pip install dist/feos_pets-0.1.0-[...].whl --force-reinstall

or

maturin develop --release -m build_wheel/Cargo.toml

[^heier2018]: M. Heier, S. Stephan, J. Liu, W.G. Chapman, H. Hasse & K. Langenbach (2018). Molecular Physics, 116(15-16), 2083-2094.