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.
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 via pip can be done by the following command:
pip install git+https://github.com/theochem/grid.git@masterLocal 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