Quantcast

GSoC project introduction - C.C. web repository

Previous Topic Next Topic
 
classic Classic list List threaded Threaded
5 messages Options
Reply | Threaded
Open this post in threaded view
|  
Report Content as Inappropriate

GSoC project introduction - C.C. web repository

Nitish Garg
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

------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
OpenBabel-Devel mailing list
[hidden email]
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
Reply | Threaded
Open this post in threaded view
|  
Report Content as Inappropriate

Re: [Rdkit-devel] GSoC project introduction - C.C. web repository

Brian Kelley
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 <[hidden email]> 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

------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
Rdkit-devel mailing list
[hidden email]
https://lists.sourceforge.net/lists/listinfo/rdkit-devel



------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
OpenBabel-Devel mailing list
[hidden email]
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
Reply | Threaded
Open this post in threaded view
|  
Report Content as Inappropriate

Re: [Rdkit-devel] GSoC project introduction - C.C. web repository

Nicholas.Browning
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 <[hidden email]> 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 <[hidden email]> 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

------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
Rdkit-devel mailing list
[hidden email]
https://lists.sourceforge.net/lists/listinfo/rdkit-devel


------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
OpenBabel-Devel mailing list
[hidden email]
https://lists.sourceforge.net/lists/listinfo/openbabel-devel

------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
OpenBabel-Devel mailing list
[hidden email]
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
Reply | Threaded
Open this post in threaded view
|  
Report Content as Inappropriate

Re: [Rdkit-devel] GSoC project introduction - C.C. web repository

Geoff Hutchison
> 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.

My understanding has been that AiiDA was focused almost exclusively on solid state codes. While there is certainly some overlap, I do not believe anything similar exists for molecular quantum chemical software.

-Geoff

---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: [hidden email]
web: http://hutchison.chem.pitt.edu/


------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
OpenBabel-Devel mailing list
[hidden email]
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
Reply | Threaded
Open this post in threaded view
|  
Report Content as Inappropriate

Re: GSoC project introduction - C.C. web repository

Noel O'Boyle
Administrator
In reply to this post by Nitish Garg
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 <[hidden email]> 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/
>
> ------------------------------------------------------------------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> _______________________________________________
> OpenBabel-Devel mailing list
> [hidden email]
> https://lists.sourceforge.net/lists/listinfo/openbabel-devel
>

------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
OpenBabel-Devel mailing list
[hidden email]
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
Loading...