yambopy

Official Resources

• Homepage: https://www.yambo-code.org/
• Documentation: https://www.yambo-code.org/wiki/index.php?title=Yambopy
• Source Repository: https://github.com/yambo-code/yambopy
• License: GNU General Public License v3.0

Overview

yambopy is a python package to read, write, and analyze Yambo input and output files. It facilitates the workflow of GW and Bethe-Salpeter Equation (BSE) calculations using the Yambo code. yambopy provides tools for convergence testing, excitonic wavefunction analysis, band structure interpolation, and handling of large-scale GW-BSE data.

Scientific domain: Many-body perturbation theory (GW, BSE), workflow automation, post-processing
Target user community: Yambo users, researchers in excited states and optics

Capabilities (CRITICAL)

• Input Generation: Pythonic creation of Yambo input files (yambo.in)
• Output Parsing: Reading of netCDF and ASCII output (QP energies, spectra)
• Convergence: Automated convergence tests for GW and BSE parameters
• Analysis: Plotting of quasiparticle band structures, absorption spectra
• Excitons: Visualization of excitonic wavefunctions (weights, real-space plots)
• Interpolation: Fourier interpolation of GW bands
• Database: Tools to manage Yambo databases (ndb files)

Sources: Yambopy documentation, Yambo website

Inputs & Outputs

• Input formats: Yambo input structures (Python dictionaries), Quantum ESPRESSO save folders
• Output data types: Matplotlib plots, JSON data, netCDF databases

Interfaces & Ecosystem

• Yambo: The primary backend code
• Quantum ESPRESSO: Interface for generating input from QE
• Pymatgen: Integration for structure handling
• Python: Full scripting environment

Workflow and Usage

1. Perform DFT calculation (Quantum ESPRESSO).
2. Initialize Yambo databases (p2y).
3. Use yambopy script:

   from yambopy import *
   y = YamboIn.from_runlevel(' -o b -k sex -y d', folder='.')
   y['FFTGvecs'] = [10, 'Ry']
   y.write('yambo_run.in')
   

4. Run Yambo.
5. Analyze results:

   yo = YamboOut('.')
   yo.pack.get_energies()
   

Performance Characteristics

• Python wrapper; performance depends on Yambo execution
• Efficient parsing of netCDF files
• Automates tedious convergence studies

Application Areas

• Photovoltaics (quasiparticle gaps)
• 2D materials (excitons)
• Optical properties of solids
• High-throughput GW calculations

Community and Support

• Part of Yambo-code project
• Active development on GitHub
• Tutorials available on Yambo wiki

Verification & Sources

Primary sources:

1. Homepage: https://www.yambo-code.org/
2. GitHub: https://github.com/yambo-code/yambopy
3. Documentation: https://www.yambo-code.org/wiki/index.php?title=Yambopy

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Website: ACTIVE
• Documentation: AVAILABLE
• Source: OPEN (GitHub)
• Development: ACTIVE (Yambo Team)
• Applications: GW/BSE workflow, analysis, plotting