[Openchemistry-developers] GSoC Application

[Geoffrey Hutchison]

Dear Tina,

Greetings from Pittsburgh. ;-)  Thanks for your GSoC application - it's great to see a student at CMU apply! At the moment, your draft is set to view only, so I can't make comments on the draft.

I have a few concerns. While you outline your qualifications, it's not clear how much you've thought about the specific methods themselves. You mention reading chemistry papers. Have you read the ELF, AIM, and DDEC papers? Do you understand them? Do you have questions about them, or is it clear already how they work?

My initial impression, as a contributor to cclib and a theoretical chemist, is that your timeline is overly ambitious. You don't mention taking quantum chemistry yet, or doing quantum research (e.g. with David Yaron at CMU) - I'm not sure that I could necessarily correctly implement ELF and Bader's AIM method in a week.

I'm well aware of the talent level of CMU CS students. We've used them for some projects, and two student groups implemented an efficient, highly parallel chemical graph matching algorithm as part of 15-418 with Kayvon
Fatahalian. My concern is that in your current application, you're not showing the level of domain-specific background to be productive. 

We mention in the application instructions to grab the package (in this case cclib) and submit an issue or pull request. This can be small (e.g., fixing a typo) but is a good indication of getting used to the open source package of interest. I'd suggest doing that and at least outlining how your code would fit into the cclib codebase.

Please let me know if you have questions!

Best regards,
-Geoff

---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geoffh at pitt.edu
twitter: @ghutchis
web: https://hutchison.chem.pitt.edu/