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Polymers Modeling Library

Project description

Polymers Modeling Library

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

Python

docs (stable) docs (latest) pypi

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 git@github.com:sandialabs/Polymers.git
cd Polymers/
pip install maturin
maturin build --features python
pip install target/wheels/*.whl

Julia

docs (stable) docs (latest)

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

docs (stable) docs (latest) crates

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

doi

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

Copyright

license

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.

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