Re: [cclib-devel] [OpenBabel-Devel] GSoC project introduction - C.C. web repository

[Noel O'B. <bao...@gm...>]

Hi Nitish,

Welcome and best of luck. Hope you enjoy your project, and I look
forward to seeing your progress.

- Noel O'Boyle

On 8 May 2017 at 14:06, Nitish Garg <nit...@gm...> wrote:
> Hi everyone,
>
> I am working on the project "Computational Chemistry Web repository" during
> GSoC 2017.
> This project will require using cclib, 3Dmol.js, OpenBabel (and probably
> RDKit in extension of this project) and thus, it suits to introduce this
> project to the various mailing lists.
>
> This project is completely new and I would love to receive ideas from the
> community on additional functionalities that can be added to this project.
> Also, the official name of this project is yet to be fixed. I had suggested
> 'CCviewer'. Let us discuss an appropriate name for the project.
>
> Project abstract:
> cclib is used to parse calculation results from various chemistry software
> log files. This project will be a flask-based framework making use of cclib
> to parse a collection of such log files, store the parsed data in a database
> and enable searching & filtering of these data records via a REST API. The
> web front-end will be based on this API. Also, a chemistry software log file
> can be uploaded on the webpage which will be parsed with cclib to show the
> results.
> Thus, this project will provide a web GUI for cclib, add searching
> capability and also make use of 3Dmol.js to visualize the molecule in
> browser (when file is uploaded as well as in search results).
>
> I had started with the simple functionality of showing parsed results from
> uploaded file. The current code can be seen at :
> https://github.com/nitish6174/cclib-web.
> I hope to migrate the code to a new repository under OpenChemistry's github.
>
> Thanks,
> Nitish Garg
> B.Tech undergraduate, IIT Guwahati
> GitHub : https://github.com/nitish6174
> Website : http://nitish6174.com/
>
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