Towards MDAnalysis 3.0

[Project Manager MDAnalysis]

Dear MDAnalysis users and developers,

We are excited to share the roadmap for MDAnalysis 3.0! Following discussions from the MDAnalysis UGM, we outline proposed priorities for MDAnalysis. Some highlights include:

• Trimming down the core library by migrating specialized analysis modules to MDAKits
• Enhancing (1) interoperability,  (2) scientifically aware operations, (3) streaming and cloud storage support, and (4) parallelism and performance
• User facing API changes
• Formalizing organizational roles and responsibilities

We welcome feedback from all MDAnalysis ⁠users and ⁠developers, and look forward to discussing these future plans on Discord or the user and developer mailing lists.

We are also looking for community members who are interested in maintaining an MDAKit. If there is a particular module that is important for your research, get in contact with us; we would be happy to teach you the basics of package maintenance, and the molecular simulation community would be grateful to you for your service!

 

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Project, Community and Outreach Manager
MDAnalysis * https://www.mdanalysis.org/

a fiscally sponsored project of NumFOCUS

GitHub: https://github.com/MDAnalysis

Twitter: @mdanalysis

LinkedIn: https://linkedin.com/company/mdanalysis

[jules epee]

Dear Project manager,

Thank you for your email.

I am a computational chemistry Ph.D. student working with MDAnalysis and I would like to take part in the maintenance of an MDAKit and if possible be part of the GSOC.

Best regards,

Jules César.

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[Project Manager MDAnalysis]

Dear Jules,

Thank you for your interest in becoming a maintainer for an MDAKit and participating in GSoC. At this time, we can not guarantee that MDAnalysis will be participating in GSoC 2024. While we will likely apply, it is ultimately up to Google whether or not we are selected as an organization. You are of course always welcome to contribute to MDAnalysis outside of GSoC, though!

Have you already started contributing to the MDAnalysis repo? If so, please let us know your GitHub handle so the developers are aware of particular issues you are working on. You've already started the first step to becoming a maintainer, which is to start talking with the MDAnalysis developers in our public channels (this mailing list and on Discord). To continue to engage with the community, you are welcome to help by answering questions in the discussion forums or contributing fixes as PRs on GitHub. We have a preliminary Guide for Maintainers (that is subject to updates and changes) that should give you a better idea of how to get more involved.

I hope this is helpful, and please don't hesitate to let us know if you have any questions.

Thanks!

Jenna

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Project, Community and Outreach Manager
MDAnalysis * https://www.mdanalysis.org/

a fiscally sponsored project of NumFOCUS

GitHub: https://github.com/MDAnalysis

Twitter: @mdanalysis

LinkedIn: https://linkedin.com/company/mdanalysis