https://github.com/ifilot/edp

Electron Density Plotter
https://github.com/ifilot/edp

color-scheme density electron-density vasp visualization

Last synced: 4 months ago
JSON representation

Electron Density Plotter

• Host: GitHub
• URL: https://github.com/ifilot/edp
• Owner: ifilot
• License: gpl-3.0
• Created: 2017-12-25T20:51:36.000Z (over 8 years ago)
• Default Branch: master
• Last Pushed: 2025-02-06T15:33:35.000Z (over 1 year ago)
• Last Synced: 2026-02-14T13:05:03.065Z (4 months ago)
• Topics: color-scheme, density, electron-density, vasp, visualization
• Language: C++
• Homepage: https://ifilot.github.io/edp/
• Size: 30.5 MB
• Stars: 39
• Watchers: 1
• Forks: 4
• Open Issues: 2
• Metadata Files:
  • Readme: README.md
  • Contributing: CONTRIBUTING.md
  • License: LICENSE
  • Citation: CITATION.cff

Awesome Lists containing this project

README

          
# EDP: a program for projecting electron densities from VASP onto planes

![GitHub tag (latest SemVer)](https://img.shields.io/github/v/tag/ifilot/edp?label=version)

[![Build](https://github.com/ifilot/edp/actions/workflows/build.yml/badge.svg)](https://github.com/ifilot/edp/actions/workflows/build.yml)

[![Documentation](https://github.com/ifilot/edp/actions/workflows/docs.yml/badge.svg)](https://ifilot.github.io/edp/)

[![License: GPL v3](https://img.shields.io/badge/License-GPLv3-blue.svg)](https://www.gnu.org/licenses/gpl-3.0)

[![status](https://joss.theoj.org/papers/5544210e68408b1f00a6fb802b7745e8/status.svg)](https://joss.theoj.org/papers/5544210e68408b1f00a6fb802b7745e8)

[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.8104497.svg)](https://doi.org/10.5281/zenodo.8104497)

* Detailed documentation can be found at https://ifilot.github.io/edp/.

* See [the contributing guide](CONTRIBUTING.md) for detailed instructions how to make contributions.

* Bugs and feature requests are ideally submitted via the [gitlab issue tracker](https://github.com/ifilot/edp/issues).

* The development team can also be reached by email via i.a.w.filot@tue.nl.

If you make use of this program, please use the following to cite it:

```bibtex

@article{Filot2023,

    doi = {10.21105/joss.05417},

    url = {https://doi.org/10.21105/joss.05417},

    year = {2023},

    publisher = {The Open Journal},

    volume = {8},

    number = {87},

    pages = {5417},

    author = {I.a.w. Filot},

    title = {EDP: a program for projecting electron densities from VASP onto planes},

    journal = {Journal of Open Source Software}

}

```

## Purpose

EDP is a C++ program designed to project the electron density as stored in a

[CHGCAR](https://www.vasp.at/wiki/index.php/CHGCAR) or

[PARCHG](https://www.vasp.at/wiki/index.php/PARCHG) file

(calculated in [VASP](https://www.vasp.at/), onto a plane.

With EDP, users can effortlessly define the projection plane based

on atomic positions while also having the option for detailed customization of

the plane's position and direction. Its versatility and ease of use make EDP

a handy tool for researchers in the field of materials science.

![molecular orbitals of benzene](docs/_static/img/benzene_mos.jpg)

## Features

### Easy command line instructions

By referring to the atomic coordinates, one can easily define the projection

plane and produce nice and clear images.

```bash

edp -i PARCHG_BENZENE_07 -o benzene_xy.png -p 1 -v 1,0,0 -w 0,1,0 -s 25 -b -5,0 -l

```

![molecular orbitals of benzene](docs/_static/img/benzene_xy_02.png)

### Large variety of color schemes

EDP supports 16 different color schemes.

![molecular orbitals of benzene](docs/_static/img/color_schemes.jpg)