https://github.com/informaticsmatters/squonk2-auto3d

https://github.com/informaticsmatters/squonk2-auto3d

Last synced: 8 months ago
JSON representation

• Host: GitHub
• URL: https://github.com/informaticsmatters/squonk2-auto3d
• Owner: InformaticsMatters
• License: mit
• Created: 2024-03-18T12:58:13.000Z (about 2 years ago)
• Default Branch: main
• Last Pushed: 2024-03-22T10:49:40.000Z (about 2 years ago)
• Last Synced: 2025-01-25T18:43:22.699Z (over 1 year ago)
• Language: Python
• Size: 79.1 KB
• Stars: 0
• Watchers: 3
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Awesome Lists containing this project

README

          
# squonk2-auto3d

![Data Manager Job: 2021.1](https://img.shields.io/badge/data%20manager%20job-2021.1-000000?labelColor=dc332e)

[![build](https://github.com/InformaticsMatters/squonk2-auto3d/actions/workflows/build.yaml/badge.svg)](https://github.com/InformaticsMatters/squonk2-auto3d/actions/workflows/build.yaml)

[![publish-tag](https://github.com/InformaticsMatters/squonk2-auto3d/actions/workflows/publish-tag.yaml/badge.svg)](https://github.com/InformaticsMatters/squonk2-auto3d/actions/workflows/publish-tag.yaml)

[![publish-stable](https://github.com/InformaticsMatters/squonk2-auto3d/actions/workflows/publish-stable.yaml/badge.svg)](https://github.com/InformaticsMatters/squonk2-auto3d/actions/workflows/publish-stable.yaml)

![GitHub](https://img.shields.io/github/license/informaticsmatters/squonk2-jaqpot)

A Squonk2 Data Manager Job repository for geometry optimisations and low-energy conformer generation with [Auto3D](https://pypi.org/project/Auto3D/).

[buildx]: https://docs.docker.com/buildx/working-with-buildx

[buildx gist]: https://gist.github.com/alanbchristie/14da3444f3fed6f0adcf877a82b56804.js

[im-jote]: https://pypi.org/project/im-jote