Metadata-Version: 2.4
Name: paranmr
Version: 1.12.2
Summary: A package for working with paramagnetic NMR spectra
Home-page: https://github.com/Mephistos-ML/paranmr
Author: Suturina Group (original)
Author-email: 
Maintainer: Ernest Borysenko
Maintainer-email: eb2819@bath.ac.uk
Project-URL: Original Source, https://gitlab.com/suturina-group/simpnmr
Project-URL: Source, https://github.com/Mephistos-ML/paranmr
Project-URL: Tracker, https://github.com/Mephistos-ML/paranmr/issues
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
Requires-Dist: pyyaml
Requires-Dist: pyyaml-include
Requires-Dist: adjustText
Provides-Extra: dev
Requires-Dist: pytest>=8.0; extra == "dev"
Requires-Dist: ruff>=0.1.0; extra == "dev"
Dynamic: author
Dynamic: classifier
Dynamic: description
Dynamic: description-content-type
Dynamic: home-page
Dynamic: license-file
Dynamic: maintainer
Dynamic: maintainer-email
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# ParaNMR

> Fork of the original [suturina-group/simpnmr](https://gitlab.com/suturina-group/simpnmr). The original work is maintained by Suturina Group; this repository is a fork under the new `paranmr` name.

[![Docs](https://img.shields.io/badge/docs-paranmr.org-blue)](https://mephistos-ml.github.io/paranmr/)
[![PyPI](https://img.shields.io/pypi/v/paranmr.svg)](https://pypi.org/project/paranmr/)
[![License](https://img.shields.io/badge/license-GPL--3.0--or--later-green)](LICENSE)

**ParaNMR** 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 paranmr
paranmr --help
```

## Quick example

```bash
paranmr predict input.yml
```

## Documentation

👉 https://mephistos-ml.github.io/paranmr/

## 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 GitHub Issues for bug reports and feature requests.

## Contributing

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

👉 https://mephistos-ml.github.io/paranmr/developer_guide/

## Citation

If you use ParaNMR 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).
