Metadata-Version: 2.4
Name: simpnmr
Version: 1.9.1
Summary: A package for working with paramagnetic NMR spectra
Home-page: https://gitlab.com/suturina-group/simpnmr
Author: Suturina Group
Author-email: 
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Operating System :: OS Independent
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy
Requires-Dist: scipy
Requires-Dist: sympy
Requires-Dist: matplotlib
Requires-Dist: pandas
Requires-Dist: pathos
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Requires-Dist: pyyaml-include
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Provides-Extra: dev
Requires-Dist: pytest>=8.0; extra == "dev"
Requires-Dist: ruff>=0.1.0; extra == "dev"
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# SimpNMR

<img src="https://gitlab.com/suturina-group/simpnmr/-/raw/main/docs/source/_static/simpnmg-full-logo.png" width="300">

[![Docs](https://img.shields.io/badge/docs-simpnmr.org-blue)](https://simpnmr.org/)
[![PyPI](https://img.shields.io/pypi/v/simpnmr.svg)](https://pypi.org/project/simpnmr/)
[![License](https://img.shields.io/badge/license-GPL--3.0--or--later-green)](https://gitlab.com/suturina-group/simpnmr/-/blob/main/LICENSE)

**SimpNMR** is an open-source Python toolkit for prediction, fitting, and analysis
of paramagnetic NMR spectra based on experimental data and ab initio calculations.

## Features

- Prediction of paramagnetic NMR shifts and spectra
- Susceptibility tensor fitting from experimental measurements
- Integration with quantum chemistry outputs (ORCA, Gaussian, Molcas)

## Installation

```bash
pip install simpnmr
simpnmr --help
```

## Quick example

```bash
simpnmr predict input.yml
```

## Documentation

👉 https://simpnmr.org

## Project status

Active development. Public APIs and configuration schemas are considered stable;
breaking changes are coordinated with maintainers and documented in the changelog.

## Support

Please use GitLab Issues for bug reports and feature requests.

## Contributing

Development guidelines, architecture, and release policies are documented in the
Developer Guide:

👉 https://simpnmr.org/developer_guide/

## Citation

If you use SimpNMR in academic work, please cite the software and the specific
version used. A DOI record will be added in the future.

## License

GPL-3.0-or-later. See [LICENSE](LICENSE).
