MD Analysis Project 1: Generalise Groups

[Sunaina Das]

Hello Mentors

I'm Sunaina Das and I'm a sophomore at IIT Delhi. I am pursuing a major in Materials Science with a minor in Computer Science. I've been fascinated with computational chemistry ever since I was introduced to it in a course. My CV is attached here.

I'm looking forward to contribute to Project 1.

Regards

Sunaina

[Sunaina Das]

This is a continuation of the previous message. Can someone suggest what kind of contributions we can make to the project.

Regards

Sunaina

[Project Manager MDAnalysis]

Hi Sunaina,

Welcome to MDAnalysis!

MDAnalysis is a Python package for the analysis of computer simulations of systems at the atomic scale. We have a few introductory videos that can give you an idea of what problems MDAnalysis is solving.

The best way to get started is to get your hands dirty following the MDAnalysis User Guide. We suggest starting with installing the MDAnalysis package and going through the Quick Start Guide. Other sections of the User Guide go into many more details about the different capabilities of MDAnalysis.

Once you are a bit familiar with the MDAnalysis package, you can look at the sections of the User Guide explaining how to contribute. There are detailed explanations on how to set up a developer environment and how to contribute to the MDAnalysis codebase. This is a great starting point for contributing to MDAnalysis and trying to solve some of the open issues.

Our blog post is the starting point for all GSoC 2023 things, and we have a FAQ. As per the FAQ, candidates must have code merged to be eligible to apply to GSoC with MDAnalysis. On the MDAnalysis repository, you can find several issues tagged with "good first issue", "Difficulty easy", or "GSoC Starter". Please bear in mind, you can only attempt one issue tagged as a GSoC Starter. Note also that we do not assign issues to people; we review the first pull request (PR) that solves an issue. Therefore, you can work on any issue you would like that does not already have an open/active PR against it. We also strongly suggest to work on a single issue/PR at a time. Once you have one PR merged, you are of course very welcome to tackle another issue, and so on.

Since you are interested in Project 1, you may want to also check out related issues 1861 and 2188. We look forward to your contribution.

All the best,
Jenna

 | Project, Community and Outreach Manager

                               MDAnalysis * https://www.mdanalysis.org/

                               a fiscally sponsored project of NumFOCUS
                               Twitter: @mdanalysis

                               Github: https://github.com/MDAnalysis