ADMP (Automatic Differentiable Multipolar Polarizable) in PyTorch backend

torch version of ADMP is initialized by Zheng Cheng (AISI).

This package implements the PME method (for monopoles) and the QEq method in DMFF with PyTorch, allowing not only GPU-accelerated calculation of PME/QEq methods but also further customization and extension of other PyTorch-based models.

Installation

This package can be installed by:

pip install torch-admp

For the unit tests, you can install the package from source with the following command:

git clone https://github.com/ChiahsinChu/torch-admp
cd torch-admp
pip install .[test,vesin]
pip install "DMFF @ git+https://github.com/ChiahsinChu/DMFF.git@ut_torch-admp"
pytest --cov=torch_admp tests

Documentation

License

This project is licensed under the LGPL-3.0-or-later license. See the LICENSE file for details.

Citation

If you use torch-admp in your research, please refer to the full citation details in the CITATION.cff file.

Contributing

Contributions are welcome! Please feel free to submit a Pull Request. For major changes, please open an issue first to discuss what you would like to change.

Support

For questions and support, please open an issue on the GitHub repository.