Metadata-Version: 2.2
Name: ppmil
Version: 0.3.0
Summary: ppmil
Home-page: https://github.com/ifilot/ppmil
Author: Ivo Filot
Author-email: Ivo Filot <ivo@ivofilot.nl>
Maintainer-email: Ivo Filot <ivo@ivofilot.nl>
License: GPL-3.0-or-later
Project-URL: Homepage, https://github.com/ifilot/ppmil
Project-URL: Bug Tracker, https://github.com/ifilot/ppmil/issues
Classifier: Programming Language :: Python :: 3
Classifier: Operating System :: OS Independent
Requires-Python: >=3.5
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: scipy>=1.15
Requires-Dist: numpy
Requires-Dist: mendeleev
Requires-Dist: pylebedev
Dynamic: author
Dynamic: home-page
Dynamic: requires-python

# Pure Python Molecular Integral Library (PPMIL)

[![PyPI](https://github.com/ifilot/ppmil/actions/workflows/build_pypi.yml/badge.svg)](https://github.com/ifilot/ppmil/actions/workflows/build_pypi.yml)
[![Conda](https://github.com/ifilot/ppmil/actions/workflows/build_conda.yml/badge.svg)](https://github.com/ifilot/ppmil/actions/workflows/build_conda.yml)
[![Anaconda-Server Badge](https://anaconda.org/ifilot/ppmil/badges/version.svg)](https://anaconda.org/ifilot/ppmil)
[![PyPI](https://img.shields.io/pypi/v/ppmil?style=flat-square)](https://pypi.org/project/ppmil/)
[![License: GPL v3](https://img.shields.io/badge/License-GPLv3-blue.svg)](https://www.gnu.org/licenses/gpl-3.0)

## Documentation

Detailed documentation can be found at https://ifilot.github.io/ppmil/.

## Purpose

Evaluate molecular integrals purely in Python, without the need of any
compiled libraries.

## Progress

Note that this project is still under development. Currently, the following
molecular integrals are implemented:

- [x] Overlap integrals
- [x] Kinetic integrals
- [x] Nuclear integrals
- [x] Dipole integrals
- [x] Two-electron integrals

And also the following geometric derivatives:

- [x] Overlap derivatives
- [x] Kinetic derivatives
- [x] Nuclear derivatives
- [ ] Two-electron integrals

## Documentation

Detailed documentation can be found at https://ppmil.imc-tue.nl.
