MDAKits: Supporting and promoting the development of community packages leveraging the MDAnalysis library

The open sharing of code that abides by the basic principles of FAIR (findability, accessibility, interoperability, and reusability) is essential to robust, reproducible, and transparent science. However, scientists typically are not supported in making the substantial effort required to make software FAIR-compliant, or incentivized with academic recognition or reward. Here we propose a framework to support a broad ecosystem of MDAnalysis toolkits, or “MDAKits”, with the goal to lower the barrier for researchers to produce FAIR software. We envision that MDAKits will be independent add-on packages building on MDAnalysis that meet a set of software package standards to be listed on a centralized MDAKit registry. We will continually assess packages based on criteria such as the presence of tests and documentation with the aim of encouraging continuous improvement. To lower the barrier of entry for new developers, we will provide tools such as cookiecutter templates and assist with technical support towards fulfilling these criteria. We will also work with journals such as the Journal of Open Source Software to streamline the pathway to publication, creating academic incentive for researchers to publish code. Through the MDAKits framework, we aim to foster the creation of a diverse ecosystem of sustainable community-driven downstream tools.