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Python Library for Numerical Molecular Integration.

Project description

# GRID [![Build Status](]( [![Build Status](]( [![codecov](](<br/> [![Python Version](]( [![GPLv3 license](]( [![GitHub contributors](]( [![Code Style](](

## About GRID is a pythonic numerical integral package. It derived from legacy HORTON 2 numerical integration module.

## Platform GRID is a pure python package supporting Windows, Linux and MacOS.

## Functionality * 1d integral * 1d transformation * Spherical integral * Becke-Lebedev grid & Molecular integral * Interpolation & differentiation * General ODE solver and Poisson solver

## License GRID is distributed under [GPL License version 3]( (GPL v3).

## Dependence * Installation requirements: numpy, scipy, importlib_resources * Testing requirement: pytest * QA requirement: tox

## Installation To install GRID to system: `bash pip install . ` To run tests: `bash pytest --pyargs grid `

## Local build and Testing To install editable GRID locally: `bash pip install -e . ` To run tests: `bash pytest tests `

## Quality Assurance To run QA locally: `bash tox `

## Funding Acknowledgement This software was developed using funding from a variety of international sources including, but not limited to: * Canarie * the Canada Research Chairs * Compute Canada * the European Union’s Horizon 2020 Marie Sklodowska-Curie Actions (Individual Fellowship No 800130) * the Foundation of Scientific Research–Flanders (FWO) * McMaster University * the National Fund for Scientific and Technological Development of Chile (FONDECYT) * the Natural Sciences and Engineering Research Council of Canada (NSERC) * the Research Board of Ghent University (BOF) * Sharcnet

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