Polymers Modeling Library
Project description
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 using
pip install polymers
or as Python package within a Conda environment using
conda install --channel mrbuche polymers
If Rust is installed, the latest edition of the library can be installed from the main branch of 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
The latest edition of the library can be installed as a Julia package using
using Pkg
Pkg.add(url="https://github.com/sandialabs/Polymers")
Pkg.build("Polymers")
or as Julia package within a Conda environment using
conda install --channel mrbuche 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.
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