polymers 0.0.6

Polymers Modeling Library

Polymers Modeling Library

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

Python

The library can be installed as a Python package using

pip install polymers

or as Python package within a Conda environment using

conda install --channel mrbuche polymers

The latest edition of the library can be installed from the main branch of the GitHub repository:

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

Docker images are available for all stable versions that have been released, as well as the latest edition. These images have everything necessary installed, and can be pulled from Docker Hub:

docker pull mrbuche/polymers

as well as from the GitHub container registry:

docker pull ghcr.io/sandialabs/polymers

Rust

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

[dependencies]
polymers = "*"

The asterisk * represents the newest released version of the crate, and should be changed to a specific version.

To use the latest edition of the library, add the main branch of 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.