Difference between revisions of "First steps in Yambopy"
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* Set up simple automatization workflows (e.g., convergence tests) | * Set up simple automatization workflows (e.g., convergence tests) | ||
=== | === Setup === | ||
Make sure that you are using Python 3, and follow the [https://www.yambo-code.eu/wiki/index.php/Tutorials#Setting_up_Yambopy setup instructions for Yambopy]. The <code>abipy</code> [[https://abinit.github.io/abipy/index.html]] 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! | Now yambopy is ready to use! Just go to the tutorials folder and follow the docs! | ||
Revision as of 14:25, 10 February 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