polymers 0.1.0

Polymers Modeling Library

Polymers Modeling Library

The library is implemented entirely in Rust, including the Python API. The Julia API calls the Rust library.

Python

The library can be installed as a Python package:

pip install polymers

If Rust is installed, the latest edition of the library can be installed from the GitHub repository:

git clone [e-mail]:sandialabs/Polymers.git
cd Polymers/
pip install maturin
maturin build --features python
pip install target/wheels/*.whl

Julia

The latest edition of the library can be installed as a Julia package:

using Pkg
Pkg.add(url="https://github.com/sandialabs/Polymers")
Pkg.build("Polymers")

Rust

The library can be used in an existing Rust project by adding the polymers crate to Cargo.toml:

[dependencies]
polymers = "*"

To use the latest edition of the library, add the GitHub repository to Cargo.toml:

[dependencies]
regex = { git = "https://github.com/sandialabs/polymers" }

Citation

Michael R. Buche. Polymers Modeling Library. Zenodo (2023).

Copyright

Copyright 2022 National Technology & Engineering Solutions of Sandia, LLC (NTESS). Under the terms of Contract DE-NA0003525 with NTESS, the U.S. Government retains certain rights in this software.