This repository contains the source code for the MDAKits registry.
The registry hosts a list of MDAKits which it then both documents and continually validates. For more details about the MDAKit registry, please see the MDAKit paper in the section The MDAKit registry.
For detailed documentation and tutorials about MDAKits see the MDAKits site https://mdakits.mdanalysis.org/
The minimum specification for an MDAKit is defined in the MDAKit paper under The MDAKit framework. To developers in creating best practices adhering projects, a cookiecutter has been made available.
Adding a new MDAKit involves making a PR against this repository and adding a new metadata file within it's own respective directory under mdakits.
The registry is currently in development, the way by which new MDAKits are added may change over time. If you have any concerns or questions about the process, please reach out by raising an issue!
All written documentation materials are provided under a CC-BY-4.0-SA license, whilst codes (CI, utilities, etc...) are licensed under ther terms of the MIT license. Please see the LICENSE for more details.
The development of this repository is supported by a grant from the Chan Zuckerberg Initiative under an EOSS4 award.
- Irfan Alibay, Lily Wang, Fiona Naughton, Ian Kenney, Jonathan Barnoud, Richard J Gowers, and Oliver Beckstein. MDAKits: A framework for FAIR-compliant molecular simulation analysis. In Meghann Agarwal, Chris Calloway, and Dillon Niederhut, editors, Proceedings of the 22nd Python in Science Conference (SCIPY 2023), pages 76-84, Austin, TX, 2023. doi: 10.25080/gerudo-f2bc6f59-00a.