This looks to be very similar to the AiiDA platform, which also allow remote
job submission/monitoring/retrieval and parsing for a number of mainstream
quantum chemistry codes (QuantumESPRESSO, CP2k etc)... may be worth looking
into.
Sent from my iPhone
On 10 May 2017, at 18:59, Brian Kelley
<fustiga...@gmail.com<mailto:fustiga...@gmail.com>> wrote:
Nitish,
This is pretty interesting stuff :) There has been thinking about
open-sourcing our in-house descriptor engine that we use to call some common
chemistry software libraries. If it would be helpful at all, I can advance
this project forward faster if you may find it useful. Note that a good half
of the run-time is dedicated to actually being able to run the software, so it
may be a good companion piece.
Additionally, this is the first time I have heard of cclib actually, so thanks
for bringing it to our attention.
Cheers,
Brian
On Mon, May 8, 2017 at 9:06 AM, Nitish Garg
<nitish.garg.6...@gmail.com<mailto:nitish.garg.6...@gmail.com>> wrote:
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/
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