First steps in Yambopy
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)
Quick installation
A quick way to start using Yambopy is described here.
- 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.
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 Setting up Yambopy with Anaconda.
Frequent issues
When running the installation you may get a SyntaxError related to utf-8 encoding or it may complain that module setuptools is not installed even though it is. In this case, it means that the sudo command is not preserving the correct PATH 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!
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