Seeking Guidance as a New Contributor to MDAnalysis

[Pratham-bit800]

Hi everyone 👋,

I’m Pratham, and I recently finished setting up the MDAnalysis development environment on my laptop (forked the repo, created the conda environment, installed in editable mode, and successfully ran the full test suite). Everything seems to be working correctly, but now I’m a bit unsure about what to do next.

I’m new to contributing to MDAnalysis and open-source in general, but I’m genuinely excited to learn and start helping. I’m comfortable with Python, NumPy, and basic scientific computing, and I’m happy to take on beginner-friendly tasks.

Could you please guide me on:

good-first-issues or areas where new contributors can help,

whether I should start with docs, testing, or small bug fixes,

and any tools, concepts, or parts of the codebase I should learn first?

I’d also appreciate any advice on how to stay engaged with the community and contribute consistently.

Thanks in advance — looking forward to learning, collaborating, and contributing to the project

— Pratham

[orbeckst]

Hello @Pratham-bit800 , welcome! The issue tracker records where help is needed. Some issues are marked "help needed" or "good first issue". However, these tags are not uniformly applied so you can definitely also look at other issues.

whether I should start with docs, testing, or small bug fixes,

The most important thing, in my opinion, is to solve one problem first and learn the process. Work on whatever you think will be easiest for you and consider that solving the issue itself is only a part of your learning experience. A lot of communication happens on issues and PRs – have a look at some of the closed PRs to see what I mean. 100+ comments and multiple rounds of reviews are common.

In MDAnalysis we generally do not assign issues but review the first PR that is linked to an issue (and we expect that new contributors work on a single issue/PR instead of multiple ones). Thus, pick an issue, ask any specific questions on the issue, then open a PR that mentions the issue in its fixes #xxx line (where #xxx is the issue number).

and any tools, concepts, or parts of the codebase I should learn first?

Read the two papers on MDAnalysis to get an idea of the underlying ideas and philosophies. Then read the code related to the issue you're working on. MDAnalysis has become fairly complicated so there are many nuances to pick up.

Definitely do the Quickstart Tutorial in the User Guide and generally look at the documentation under Learning MDAnalysis.

[Pratham-bit800]

Thanks so much for the guidance and warm welcome! I’ll start exploring the issue tracker and pick a beginner-friendly problem, and I’ll reach out on the issue if I need clarification. I’ll also go through the docs, Quickstart tutorial, and papers to learn more. Excited to get started—thanks again!

Best,
Pratham