README.md

tyff

train your force field

Overview

tyff is a Python package for fitting force fields via tensor representations.

Installation

From source

git clone https://github.com/openforcefield/tyff.git
cd tyff
pip install -e .

Development installation

For development, use conda/mamba to create an environment from the provided file:

mamba env create -f devtools/conda-envs/dev.yaml
mamba activate tyff-dev
pip install -e .

Alternatively, install with pip using the dev extras:

pip install -e ".[dev]"

Quick Start

import tyff

print(f"tyff version: {tyff.__version__}")

Documentation

Full documentation is available at tyff.readthedocs.io.

Testing

Run tests with pytest:

pytest

Or with coverage:

pytest --cov=tyff --cov-report=html

Contributing

Contributions are welcome! Please feel free to submit a Pull Request.

License

This project is licensed under the MIT License - see the LICENSE file for details.

This project derives from other projects. See LICENSE-3RD-PARTY for details.

Authors

• Lily Wang

Acknowledgments

This package structure follows best practices from the MolSSI Cookiecutter.