Dear Tony,
Great to hear from you. Yes, I think it's important for the project to have
some background in both programming and computational chemistry (e.g., knowing
why you'd care about molecular surfaces, MOs, electron density, etc.)
Beyond that, if you're interested, I encourage you to write a draft and we'd be
happy to provide some feedback.
I'd suggest you read the papers linked on the wiki and look at the application
instructions:
http://wiki.openchemistry.org/Applying_to_GSoC
<http://wiki.openchemistry.org/Applying_to_GSoC>
I'd encourage you to consider a few concerns in the proposal. Right know, there
are a few competing GPU techniques (e.g., OpenCL, Vulkan, CUDA, DirectX,
Metal). What technology would provide the best cross-platform experience? How
do you fall back to a multi-core CPU if the GPU isn't compatible? Are there
ways of approximating some of the Gaussian integrals for visualization purposes
(e.g. losing some accuracy but close enough for pixels)?
I would also encourage you to build Avogadro2 and consider submitting a small
patch to GitHub as a way to get up-to-speed on the code.
http://wiki.openchemistry.org/Build
Hope that helps,
-Geoff
---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geo...@pitt.edu
twitter: @ghutchis
web: https://hutchison.chem.pitt.edu/
> On Mar 8, 2018, at 10:52 AM, Yang, Tony <zeyu.yan...@imperial.ac.uk> wrote:
>
> Dear Geofrrey,
>
> Greetings!
>
> I am a final year chemistry student at Imperial College London, UK. After
> learning some Python in my first two years of undergraduate study, I became
> interested in programming, and self-taught some deeper programming knowledge.
> I have been interested in GPU programming for a while now but only done some
> superficial reading around it.
>
> I did a computational chemistry summer project last year in Prof. Kendall
> Houk’s lab. I used Gaussian for energy optimisation and calculations, and the
> ability to visualise MOs does help chemists understanding interactions much
> better.
>
> Do you think I will be suitable for this GPU Accelerated Calculation of
> Molecular Surfaces and QM Data project? If so, I will draft a proposal very
> soon.
>
> Best wishes,
> Tony
>
> · Name: Zeyu Tony Yang
> · Email: zy2...@ic.ac.uk <mailto:zy2...@ic.ac.uk>
> · Country & timezone: UK, GMT +0
> · School Name & Study: Imperial College London, Chemistry, Year 4
> (Final year)
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