https://github.com/theochem/grid

Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
https://github.com/theochem/grid

clenshaw-curtis computational-chemistry coordinate-transformation cubature integration interpolation lebedev numerical-differentiation numerical-integration partial-differential-equations python quadrature quantum-chemistry quantum-chemistry-packages

Last synced: 3 days ago
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Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

• Host: GitHub
• URL: https://github.com/theochem/grid
• Owner: theochem
• License: lgpl-3.0
• Created: 2018-09-08T20:52:45.000Z (about 6 years ago)
• Default Branch: master
• Last Pushed: 2024-10-30T16:33:35.000Z (21 days ago)
• Last Synced: 2024-10-30T16:36:55.033Z (21 days ago)
• Topics: clenshaw-curtis, computational-chemistry, coordinate-transformation, cubature, integration, interpolation, lebedev, numerical-differentiation, numerical-integration, partial-differential-equations, python, quadrature, quantum-chemistry, quantum-chemistry-packages
• Language: Python
• Homepage: https://grid.qcdevs.org/
• Size: 88 MB
• Stars: 44
• Watchers: 8
• Forks: 18
• Open Issues: 20
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# Grid

[![Python Version](https://img.shields.io/badge/python-3.9%2B-blue.svg)](https://docs.python.org/3/whatsnew/3.9.html)

[![GPLv3 License](https://img.shields.io/badge/License-GPL%20v3-yellow.svg)](https://opensource.org/licenses/)

[![GitHub Actions CI Tox Status](https://github.com/theochem/grid/actions/workflows/pytest.yaml/badge.svg)](https://github.com/theochem/grid/actions/workflows/pytest.yaml)

[![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 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**](https://grid.qcdevs.org/) for more information with

examples about the software.

To report any issues or ask questions, either [open an issue](

https://github.com/theochem/grid/issues/new) or email [[email protected]]().

## Citation

Please use the following citation in any publication:

> Tehrani, A., Yang, X.D., Martínez-González, M., Pujal, L., Hernández-Esparza, R., Chan, M., Vöhringer-Martinez, E., Verstraelen, T., Ayers, P.W. and Heidar-Zadeh, F., 2024. Grid: A Python library for molecular integration, interpolation, differentiation, and more. The Journal of Chemical Physics, 160(17).

with the following bibtex:

```

@article{tehrani2024grid,

  title={Grid: A Python library for molecular integration, interpolation, differentiation, and more},

  author={Tehrani, Alireza and Yang, Xiaotian Derrick and Mart{\'\i}nez-Gonz{\'a}lez, Marco and Pujal, Leila and Hern{\'a}ndez-Esparza, Raymundo and Chan, Matthew and V{\"o}hringer-Martinez, Esteban and Verstraelen, Toon and Ayers, Paul W and Heidar-Zadeh, Farnaz},

  journal={The Journal of Chemical Physics},

  volume={160},

  number={17},

  year={2024},

  publisher={AIP Publishing}

}

```

## Installation

Installation via pip can be done by the following command:

```bash

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

```

Local installation can be done as:

```bash

git clone https://github.com/theochem/grid.git

cd grid

pip install .

```

With later release in PyPi, Grid can be installed via

```bash

pip install qc-grid

```