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Grid

Python Version GPLv3 License GitHub Actions CI Tox Status GitHub contributors Code Style

About

Grid is a simple, free, and open-source Python library for numerical integration, interpolation and differentiation. Primarly intended for the quantum chemistry community to assist in density-functional (DFT) theory calculations, including support for periodic boundary conditions.

Please visit Grid Documentation for more information with examples about the software.

To report any issues or ask questions, either open an issue or email qcdevs@gmail.com.

Citation

Please use the following citation in any publication:

"Grid: A Python Library for Molecular Integration, Interpolation, Differentiation and More.", A. Tehrani, X. D. Yang, M. Martinez-Gonzalez,, L. Pujal, R. Hernandez‐Esparza, M. Chan, E. Vohringer‐Martinez, T. Verstraelen, P. W. Ayers, F. Heidar‐Zadeh

Installation

Installation via pip can be done by the following command:

pip install git+https://github.com/theochem/grid.git@master

Local installation can be done as:

git clone https://github.com/theochem/grid.git
cd grid
pip install .

With later release in PyPi, Grid can be installed via

pip install qc-grid