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Python Library for Numerical Molecular Integration.

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GRID

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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:

pip install .

To run tests:

pytest --pyargs grid

Local build and Testing

To install editable GRID locally:

pip install -e .

To run tests:

pytest tests

Quality Assurance

To run QA locally:

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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Python Library for Numerical Molecular Integration.

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