[cclib-devel] GSoC project introduction - C.C. web repository

[Nitish G. <nit...@gm...>]

Hi everyone,

I am working on the project "Computational Chemistry Web repository
<https://summerofcode.withgoogle.com/organizations/6519372857212928/#6682363720368128>"
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/