https://github.com/tilde-lab/aiida-crystal-dft

AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University
https://github.com/tilde-lab/aiida-crystal-dft

aiida aiida-plugin atomistic-simulations quantum-chemistry

Last synced: about 2 months ago
JSON representation

AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University

• Host: GitHub
• URL: https://github.com/tilde-lab/aiida-crystal-dft
• Owner: tilde-lab
• License: mit
• Created: 2019-02-01T10:39:40.000Z (almost 6 years ago)
• Default Branch: master
• Last Pushed: 2024-08-21T14:48:16.000Z (4 months ago)
• Last Synced: 2024-10-29T23:10:17.389Z (2 months ago)
• Topics: aiida, aiida-plugin, atomistic-simulations, quantum-chemistry
• Language: Python
• Homepage:
• Size: 1.05 MB
• Stars: 3
• Watchers: 5
• Forks: 4
• Open Issues: 17
• Metadata Files:
  • Readme: README.md
  • License: LICENSE
  • Citation: CITATION.cff

Awesome Lists containing this project

README

        
# aiida-crystal-dft

[![DOI](https://zenodo.org/badge/168682477.svg)](https://doi.org/10.5281/zenodo.7693237)

This is the AiiDA plugin for running the [CRYSTAL](http://www.crystal.unito.it) code, spin-off from the `aiida-crystal17` plugin by Chris Sewell.

## Installation

As of now, the development version can be installed:

```shell

>> git clone aiida-crystal-dft

>> pip install -e aiida-crystal-dft

```

## Usage

The plugin can be used as any other AiiDA plugin.

## License

MIT © Andrey Sobolev and Evgeny Blokhin, Tilde Materials Informatics