Intro

[CHRISTINA-ANNA GATSIOU]

Hi everyone,

     I am Christianna Gatsiou, currently a software engineer for a company manufacturing biomedical imaging systems. I have very good knowledge of C++, Python and extended experience in developing software for scientific applications.

     I have received my PhD from Imperial College London in the field of Crystal Structure Prediction where I performed computational studies for a range of organic crystals using a variety of modelling  methods from atomistic to quantum mechanical and developed a parameter estimation algorithm to improve current (force fields) for organic molecular crystals.

     Prior to my current position I was a research fellow at the NCSR Demokritos in Athens, Greece working on atomistic and coarse-grained simulations of nanocomposites and I am familiar with the molecular simulations software LAMMPS, GROMACS, and VOTCA.

     I would be interested to be involved in the MDAnalysis project and particularly with the group generalisation project.

Best regards,

Christianna

[Project Manager MDAnalysis]

Hi Christianna,

Welcome to MDAnalysis! 

As you previously introduced yourself on our developer mailing list, you are probably aware that GSoC candidates must have code merged to be eligible to apply to GSoC with MDAnalysis. Could you please provide your GitHub handle and let us know if you are already working on a certain issue? It is helpful for GSOC mentors to track which applicants are working on which issues. If you have not begun work on a pull request, you may want to specifically check out related issues 1861 and 2188 since you are interested in Project 1.

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

[Rocco Meli]

Hi Christianna,

welcome to MDAnalysis!

Given your experience in software engineering and molecular simulations, I was wondering if you are interested in GSoC as a participant or as a mentor? If it is the former, are you new to open source development or you already participated to open-source projects as part of your PhD/research/work?

Best,

Rocco

[Rocco Meli]

Hi Christianna,

I think you replied to me privately instead of replying to the mailing list. Do you mind if I copy-paste your reply here (so that we don't loose the thread)?

Many thanks,

Rocco

[Rocco Meli]

Reply from Christianna, which was sent to me privately ("Reply" instead of "Reply All"; I got the permission to re-post this publicly):

Hi Rocco,

Thank you for your response. I have previous experience with open-source development, and I participated in GSoC with another project last year. However, I don't think I have enough time to familiarize myself with the MDAnalysis code and make a meaningful contribution before the GSoC deadline.

Nevertheless, I'm interested in contributing to MDAnalysis outside of GSoC as well. Could you point me to any resources or documentation that could help me get started with the project and familiarize myself with the codebase faster?

Thank you for your time.

Best regards,

Christianna

[Rocco Meli]

Thanks for the additional details Christianna. I'm sorry to hear you don't have enough time to familiarise yourself with MDAnalysis become the GSoC deadline. However, you are very welcome to contribute to MDAnalysis outside of GSoC, of course. That's the beauty of Open Source. ;) I think your background (software engineering + comp chem) is a great fit for MDAnalysis.

The best resource to get started with MDAnalysis is our User Guide:

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

This resource contains a lot of information about MDAnalysis including installation instructions (https://userguide.mdanalysis.org/stable/installation.html), a quick start guide (https://userguide.mdanalysis.org/stable/examples/quickstart.html), and perhaps more importantly a while section on how to setup a developer environment and how to contribute to the codebase (https://userguide.mdanalysis.org/stable/contributing.html).

If you have any questions there is a Discord server (https://www.mdanalysis.org/2021/03/20/discord/) as well as the MDAnalysis-develop mailing list.

We look forward working with you.

Best wishes,

Rocco