New Automatic QE-->Yambo Codes version 1.0

You can find here problems arising when using old releases of Yambo (< 5.0). Issues as parallelization strategy, performance issues and other technical aspects.

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sitangshu
Posts: 175
Joined: Thu Jan 05, 2017 8:08 am

New Automatic QE-->Yambo Codes version 1.0

Post by sitangshu » Fri Sep 02, 2022 8:21 am

Dear all yamboers,

I have made the git repository for doing automatic QE+yambo jobs. These are automatic set of shell scripts with minimum complexities that does all the exciton-phonon driven optical absorption computations at one shot in a high performance cluster.
This may also be useful in forthcoming MAX sessions Yambo tutorials.
Location: https://github.com/SitangshuIIITA/Autom ... pts-in-HPC

Learn carefully :)

Regards,
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/

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Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
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Re: New Automatic QE-->Yambo Codes version 1.0

Post by Daniele Varsano » Fri Sep 02, 2022 8:38 am

Dear Sitangshu,

that's really appreciated, we will surely have a look and eventually, we will check how to integrate with the Yambo-Aiida plugin, which is meant for automatic yambo workflows (https://github.com/yambo-code/yambo-aiida).

Many thanks for sharing,

Best,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

sitangshu
Posts: 175
Joined: Thu Jan 05, 2017 8:08 am

Re: New Automatic QE-->Yambo Codes version 1.0

Post by sitangshu » Fri Sep 02, 2022 9:01 am

I am glad with your response, Daniele.

Thanks & Regards
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/

sitangshu
Posts: 175
Joined: Thu Jan 05, 2017 8:08 am

Re: New Automatic QE-->Yambo Codes version 1.0

Post by sitangshu » Thu Sep 08, 2022 7:49 am

Hello Yamboers!

There has been a few update in the automatic scripts which includes GW regression data generation, python plotting and a subsequent automatic BSE scissor computation.
Here: https://github.com/SitangshuIIITA/Autom ... pts-in-HPC

Regards
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/

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