First steps in Yambopy

A typical yambo calculation proceeds as follows:

• Obtain the ground state properties from a DFT code (pw.x or abinit) First steps: a walk through from DFT to optical properties
• Create the yambo netCDF databases using the corresponding interface: (p2y for pw.x or a2y for abinit)
• Run yambo once to complete the database
• Run yambo specifying the run-levels to generate the input file
• Edit the yambo input file
• Run various yambo simulations
• Plot the data results

Since many of the parameters of the calculation have to be converged the user might end up running the last three steps many times. This is rather time-consuming without an automatization script.

The yambopy project aims to provide a simple set of python scripts to (i) read and edit yambo and quantum espresso input files, and (ii) to easily perform pre- and post-processing of the simulation data for these two codes. Yambopy was born with the primary objective of making the convergence tests easier.

Installation instructions for general users

A quick way to start using Yambopy is described here.

• Make sure that you are using Python 3 and that you have the following python packages: numpy, scipy, matplotlib, netCDF4, xml.etree.

• Go to a directory of your choice and clone yambopy from the git repository

<source lang="python"> git clone https://github.com/yambo-code/yambopy.git </source>

• Enter into the yambopy folder and install

<source lang="python"> cd yambopy sudo python setup.py install </source>

If you don't have administrative privileges (for example on a computing cluster), type instead

<source lang="python"> cd yambopy python setup.py install --user </source>

• [OPTIONAL] Install abipy [[1]] for band structure interpolations

<source lang="python"> pip install abipy </source>

• Now yambopy is ready for use! Just go to tutorials folder and follow the docs!

<source lang="python"> cd tutorial/bn </source>

And go to GW tutorial. Convergence and approximations (BN) or Bethe-Salpeter equation tutorial. Optical absorption (BN).

You can find all the documentation of yambopy here http://yambopy.readthedocs.io/en/latest/index.html

Installation instructions for the hands-on of the 2020 Yambo school at ICTP, Trieste

• Yambopy is already preinstalled in the Yambo Quantum Mobile (YQM). Start the YQM and go to the tutorial folder

<source lang="python"> cd yambopy/tutorial/bn </source>

And go to GW tutorial. Convergence and approximations (BN) or Bethe-Salpeter equation tutorial. Optical absorption (BN).

You can find all the documentation of yambopy here http://yambopy.readthedocs.io/en/latest/index.html