The MDAnalysis Toolkits Registry
Contents
This repository contains the source code for the MDAKits registry. The registry hosts a list of MDAKits which it then both documents and continually validate.
For more details about the MDAKit registry, see Section 4 of the MDAKit Whitepaper.
Creating a new MDAKit
The minimum specification for an MDAKit is defined under Section 3 of the MDAKit Whitepaper. To developers in creating best practices adhering projects, a cookiecutter has been made available.
Adding a new MDAKit
The registry is currently in development, we do not currently accept external MDAKits at the moment. Once the registry becomes publicly available, adding a new MDAKit will solely involve making a PR against this repository and adding a new metadata file within it's own respective directory under mdakits. Please see Section 4 of the MDAKit Whitepaper for more details.
Workflow
Shown below is the MDAKit framework workflow.
For more details see the MDAKit Whitepaper.
Acknowledgements
The development of this repository is supported by a grant from the Chan Zuckerberg Initiative under an EOSS4 award.