First steps in Yambopy: Difference between revisions

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* Set up simple automatization workflows (e.g., convergence tests)
* Set up simple automatization workflows (e.g., convergence tests)


===Quick installation===
=== 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.


A quick way to start using Yambopy is described here.
=== Tutorials ===
 
* Make sure that you are using Python 3, and follow the  [https://www.yambo-code.eu/wiki/index.php/Tutorials#Advanced:_Setting_up_Only_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.
 
===Installing dependencies with Anaconda===
We suggest that you install Yambopy using conda to automatically manage the dependencies, to do so, please follow the instructions for [https://www.yambo-code.eu/wiki/index.php/Tutorials#Setting_up_Yambopy:_Using_Anaconda Setting up Yambopy with Anaconda].
 
===Frequent issues===
When running the installation you may get a <code>SyntaxError</code> related to utf-8 encoding or it may complain that module <code>setuptools</code> is not installed even though it is. In this case, it means that the <code>sudo</code> command is not preserving the correct <code>PATH</code> for your python executable.
 
Solve the problem by running the installation step as
 
sudo /your/path/to/python setup.py install
or
sudo env PATH=$PATH python setup.py install
 
This applies only to the installation step and not to subsequent yambopy use.
 
 
===Setup complete===
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:

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