tczorro / grid

Python library for Molecular Integration

GRID

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