# torch-admp

**Repository Path**: chiahsinchu/torch-admp

## Basic Information

- **Project Name**: torch-admp
- **Description**: No description available
- **Primary Language**: Python
- **License**: LGPL-3.0
- **Default Branch**: master
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2025-03-10
- **Last Updated**: 2026-01-28

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

# ADMP (Automatic Differentiable Multipolar Polarizable) in PyTorch backend

[![Zenodo doi badge](https://img.shields.io/badge/DOI-10.5281%2Fzenodo.18372172-blue.svg)](https://doi.org/10.5281/zenodo.18372172)

[![codecov](https://codecov.io/gh/ChiahsinChu/torch-admp/graph/badge.svg?token=aBlN5QoejV)](https://codecov.io/gh/ChiahsinChu/torch-admp)
[![docscov](./docs/badges/docstring-coverage.svg)](https://pypi.org/project/docstr-coverage/)
[![PyPI version](https://img.shields.io/pypi/v/torch-admp)](https://pypi.org/project/torch-admp/)

> torch version of ADMP is initialized by [Zheng Cheng](https://github.com/zhengcheng233/dmff_torch) (AISI).

This package implements the PME method (for monopoles) and the QEq method in [DMFF](https://github.com/deepmodeling/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:

```bash
pip install torch-admp
```

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

```bash
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](https://chiahsinchu.github.io/torch-admp/)

## License

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

## Citation

If you use torch-admp in your research, please refer to the full citation details in the [CITATION.cff](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](https://github.com/ChiahsinChu/torch-admp).