Re: Interested in Project 4:Transport property calculation , Need Guidance how to go forward with this

[Rocco Meli]

Hi Ujjwal Kumar,

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 https://www.mdanalysis.org/pages/learning_MDAnalysis/#introductory . 

The best way to get started is to get your hands dirty following the MDAnalysis User Guide:

https://userguide.mdanalysis.org/stable/index.html

I would suggest starting with installing the MDAnalysis package (see https://userguide.mdanalysis.org/stable/installation.html) and going through the Quick Start Guide (https://userguide.mdanalysis.org/stable/examples/quickstart.html). Other sections of the User Guide go in much 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:

https://userguide.mdanalysis.org/stable/contributing.html

There are detailed explanations on how to setup a developer environment (https://userguide.mdanalysis.org/stable/contributing_code.html) and how to contribute to the MDAnalysis codebase. This is a great starting point to start contributing to MDAnalysis and trying to solve some of the open issues.

Our blog post https://www.mdanalysis.org/2023/02/22/gsoc2023/ is the starting point for all GSoC 2023 things and we have a FAQ https://github.com/MDAnalysis/mdanalysis/wiki/GSoC-FAQ.

For project (4) transport property calculations we suggest that after you learned how to use MDAnalysis, you’ll play with the existing diffusion coefficient calculation module to get an idea how the existing transport code works and what you can use to build on.

I hope this helps you to get started.

Best,

Rocco

On Sunday, 12 March 2023 at 20:52:16 UTC+1 ujjwalku...@gmail.com wrote:

Hello Everyone
I am Ujjwal Kumar, 3rd-year B.Tech Student in the Department of Computer Science and Engineering at National Institute of Technology(NIT) Puducherry(Pondicherry),India

My tech stack includes Python, HTML, CSS, JS ,MySQL but not limited to.
I am new to this field as this will be my first open source. 

I would like to contribute on Project 4:Transport property calculation of MDAnanysis for GSOC-23.

I would greatly appreciate any guidance provided to me.

Feel free to connect with me on
Linkedin: https://www.linkedin.com/in/jhajibhaskar/
Github: https://github.com/Jhajibhaskar