First steps in Yambopy: Difference between revisions
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* [[GW tutorial. Convergence and approximations (BN)]] | * [[GW tutorial. Convergence and approximations (BN)]] | ||
* [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]] | * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]] | ||
* [[Yambopy tutorial: band structures | Database and plotting tutorial for quantum espresso: qepy]] (Get the databases: [ | * [[Yambopy tutorial: band structures | Database and plotting tutorial for quantum espresso: qepy]] (Get the databases: [https://media.yambo-code.eu/educational/tutorials/files/databases_qepy.tar databases_qepy], 59MB) | ||
* [[Yambopy tutorial: Yambo databases | Database and plotting tutorial for yambo: yambopy ]] (Get the databases: [ | * [[Yambopy tutorial: Yambo databases | Database and plotting tutorial for yambo: yambopy ]] (Get the databases: [https://media.yambo-code.eu/educational/tutorials/files/databases_yambopy.tar databases_yambopy], 226MB) | ||
* [[Phonon-assisted luminescence by finite atomic displacements]] | * [[Phonon-assisted luminescence by finite atomic displacements]] | ||
Revision as of 09:07, 29 March 2023
The yambopy project aims to develop python tools to:
- Read and edit yambo and quantum espresso input files
- Easily perform pre- and post-processing of the simulation data for these two codes - including hard-to-get, database-encoded data beyond standard outputs
- Provide easy visualization and plotting options
- Set up simple automatization workflows (e.g., convergence tests)
Setup
Make sure that you are using Python 3, and follow the setup instructions for Yambopy. The abipy [[1]] package is optional. You may however want to have it installed for band structure interpolations.
Tutorials
Now yambopy is ready to use! Just go to the tutorials folder and follow the docs!
cd tutorial/
On this wiki, we provide steps for the following tutorials:
- GW tutorial. Convergence and approximations (BN)
- Bethe-Salpeter equation tutorial. Optical absorption (BN)
- Database and plotting tutorial for quantum espresso: qepy (Get the databases: databases_qepy, 59MB)
- Database and plotting tutorial for yambo: yambopy (Get the databases: databases_yambopy, 226MB)
- Phonon-assisted luminescence by finite atomic displacements