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Python Library for Numerical Molecular Integration.

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# GRID [![Build Status](https://travis-ci.org/theochem/grid.svg?branch=master)](https://travis-ci.org/theochem/grid) [![Build Status](https://dev.azure.com/yxt1991/Grid/_apis/build/status/theochem.grid?branchName=master)](https://dev.azure.com/yxt1991/Grid/_build/latest?definitionId=2&branchName=master) [![codecov](https://codecov.io/gh/theochem/grid/branch/master/graph/badge.svg)](https://codecov.io/gh/theochem/grid)<br/> [![Python Version](https://img.shields.io/badge/python-3.6%2B-blue.svg)](https://docs.python.org/3/whatsnew/3.6.html) [![GPLv3 license](https://img.shields.io/badge/License-GPLv3-blue.svg)](https://github.com/theochem/grid/blob/master/LICENSE) [![GitHub contributors](https://img.shields.io/github/contributors/theochem/grid.svg)](https://github.com/theochem/grid/graphs/contributors) [![Code Style](https://img.shields.io/badge/code%20style-black-black.svg)](https://black.readthedocs.io/en/stable/)

## 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](https://github.com/theochem/grid/blob/master/LICENSE) (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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