The future of small-molecule crystallography
Welcome to QCrBox. This project provides an open-source platform aimed at revolutionizing general & quantum crystallography by addressing the field's core challenges: complex workflows, software interoperability, and reproducibility barriers.
QCrBox aims to facilitate the adoption of advanced crystallographic methods and spur the development of new tools by integrating existing software into a unified, containerized environment. Our goal is to streamline research processes, simplify software installation, enhance reproducibility, and improve reporting standards.
We are currently working on completing the core framework. Feedback and collaboration is always welcome.
| Project Member | Role | Unit |
|---|---|---|
| Dr. Edward Parkinson | Senior Research Software Engineer (RSE) | Research Software Group, University of Southampton |
| Dr. James Court | Research Software Engineer (RSE) | Research Software Group, University of Southampton |
| Dr. Steve Crouch | Software Architect | Research Software Group, University of Southampton |
| Dr. Maximilian Albert | Research Software Engineer (RSE) | Research Software Group, University of Southampton |
| Dr. Paul Niklas Ruth | Research Software Engineer (RSE) | Advanced Research Computing, Durham University |
| Prof. Simon Coles | Principal Investigator | Department of Chemistry, University of Southampton |
| Prof. Horst Puschmann | Principal Investigator | OlexSys |
In order to get QCrBox up and running, it is currently necessary to create a development environment and build the Docker containers locally on your machine. The how-to guide for that purpose is located here. In the future, we will also distribute the underlying Docker containers fully built.
The documentation can be accessed here. This includes
examples on how to interact with QCrBox
from the outside. These examples are converted from Jupyter notebooks. If you'd like to run
them interactively, you can find them in the directory docs/tutorials/examples/.
Contributions are always welcome, be it code or testing our software and raising issues. If you want to contribute code, please fork the repository, create your own branch and submit a pull request. If you have any questions feel very welcome to contact us.
Do you have any questions, suggestions, want to get involved, or are simply curious to learn more? Email John Robinson, Steve Crouch.
You can also show your support by giving our GitHub repository a star.
Please refer to the Changelog for a list of notable changes for the current and past releases.
The software is distributed under the MPL2.0 licence. See LICENSE for more information.