Create automatic workflows for yambo and quantum espresso using python. Work directly with netCDF databases. Do pre/post-processing, data analysis and plotting for yambo and quantum espresso.
The main usage of yambopy is by importing its modules in the user's own scripts, such as:
from yambopy import *
from qepy import *
There is also a command line interface feature. Just type
yambopy
on terminal to see the options. Typing yambopy [option]
will show the related help message.
You can find explained tutorials and a partial documentation on the Yambo wiki page: https://www.yambo-code.eu/wiki/index.php/First_steps_in_Yambopy
The tutorials contain examples scripts illustrating how to use some of the features: they are intended to be copied, modified and adapted to other use cases and to your ideas and needs.
Additional information about capabilities and usage are available inside the tutorial folder and by reading the docstrings of the various classes. Keep in mind that a basic knowledge of python (numpy
and matplotlib
packages) will greatly help while using yambopy.
Make sure that you have a suitable python environment (created for example with conda or venv).
Use python version >=3.10.
Type pip install yambopy
Clone this repository in your local machine or cluster, enter the directory and type pip install .
Follow the installation steps on the Yambo wiki.
Yambopy works for the following DFT/MBPT codes:
Please write a post in the yambopy subsection of the yambo forum.
Original author:
Current developers and maintainers:
Active contributors:
Past contributors:
The code is at an ongoing stage of development, help us by sending bug reports, patches and suggestions!
If you want to contribute, we suggest the following steps:
SkwInterpolator
module for band structure interpolations has been directly imported into yambopy.