Yambopy 0.7.1

Yambopy is a python package providing additional postprocessing and data management functionalities for Yambo (and Quantum ESPRESSO).

Version 0.7.1 is updated and maintained to the latest versions of QE and Yambo.

New additions are:

• Bug fixes and patches
• Removed old and broken developments no longer working

qepy

• Class to unfold the band structure for supercell calculations. Includes a tutorials script. [J. Cervantes-Villanueva]
• Class to plot the spin texture for magnetic calculations. Includes a tutorial script. [J. Cervantes-Villanueva]

yambopy

• exciton postprocessing [M. Nalabothula]:

  • added calculation of the excitonic wave functions in real space (incl. command-line option)
  • calculation of excitonic spin matrix element for noncollinear systems
  • implemented the analysis of exciton symmetries in terms of point group representations and total crystal angular momentum.
  • Updated "databases yambopy" tutorial on the Yambo wiki to reflect these changes.

• dipoles [R. Reho, F. Paleari]:

  • now the dipoles class accepts also databases with dip_bands_ordered (such as from real-time calculations). However, this is still a work in progress.
  • Added feature to directly calculate the dipoles in the exciton basis starting from those in the single-particle basis. This allows for more control over the field polarization direction.

• exciton radiative lifetimes: new functions to calculate this quantities for 2D and 3D systems at zero and finite temperature. Includes a tutorial script. [M. Re Fiorentin]

• electron-phonon coupling [M. Nalabothula, F. Paleari]:

  • updated LetzElPhC interface.
  • added electron-phonon tutorial on the Yambo wiki

• exciton-phonon coupling [M. Nalabothula, R. Reho, F. Paleari]:

  • added module on exciton-phonon coupling. Performs calculation of exciton-phonon matrix elements starting from Yambo excitons and electronic wavefunctions and LetzElPhC electron-phonon couplings. Uses symmetries and is gauge-invariant.
  • new observable: added calculation of phonon-assisted excitonic luminescence spectra
  • added tutorial on the Yambo wiki covering the complete exciton-phonon workflow

• nonlinear optics [A. Romani, M. Grüning, C. Attaccalite]:

  • all functions for analysing non-linear responses have been restructured in object-oriented Python
  • a bug in the frequency mixing analysis that produced noisy results, especially at high frequencies, has been fixed
  • new functionalities have been added for analysing Gaussian pulses.

About yambopy.

The aims of the yambopy project are to provide users with full control over the data produced by the simulations, as well as more flexibility in their workflows.

In particular, the package supports:

• Easy pre- and post-processing of the simulation data, including hard-to-get, database-encoded xml and netCDF data.
• Many visualization and plotting options.
• Input file parsing and generation.
• Abilty to run QE and Yambo executables both on local machines and HPC facilities.
• Command-line options for simple tasks.
• Simple automatization workflows (e.g., convergence tests).
• Advanced postprocessing and interface functionalities
• Calculation of physical observables (spectra, scattering matrix elements, ...)
• Hackability: user-specific functionalities can easily be added into the code.
• Full documentation and test-suite are under development and will be released with version 1.0.

In the meantime, you can check the yambo wiki for installation instructions and several tutorial sections. You can also get more info about classes and tutorials in the README files contained in the tutorials directory.

Yambopy 0.7

Yambopy is a python package providing additional postprocessing and data management functionalities for Yambo (and Quantum ESPRESSO).

Version 0.7 is updated and maintained to the latest versions of QE and Yambo.

New additions are:

• Bug fixes and patches
• Removed old and broken developments no longer working

qepy

• Class to unfold the band structure for supercell calculations. Includes a tutorials script. [J. Cervantes-Villanueva]
• Class to plot the spin texture for magnetic calculations. Includes a tutorial script. [J. Cervantes-Villanueva]

yambopy

• exciton postprocessing [M. Nalabothula]:

  • added calculation of the excitonic wave functions in real space (incl. command-line option)
  • calculation of excitonic spin matrix element for noncollinear systems
  • implemented the analysis of exciton symmetries in terms of point group representations and total crystal angular momentum.
  • Updated "databases yambopy" tutorial on the Yambo wiki to reflect these changes.

• dipoles [R. Reho, F. Paleari]:

  • now the dipoles class accepts also databases with dip_bands_ordered (such as from real-time calculations). However, this is still a work in progress.
  • Added feature to directly calculate the dipoles in the exciton basis starting from those in the single-particle basis. This allows for more control over the field polarization direction.

• exciton radiative lifetimes: new functions to calculate this quantities for 2D and 3D systems at zero and finite temperature. Includes a tutorial script. [M. Re Fiorentin]

• electron-phonon coupling [M. Nalabothula, F. Paleari]:

  • updated LetzElPhC interface.
  • added electron-phonon tutorial on the Yambo wiki

• exciton-phonon coupling [M. Nalabothula, R. Reho, F. Paleari]:

  • added module on exciton-phonon coupling. Performs calculation of exciton-phonon matrix elements starting from Yambo excitons and electronic wavefunctions and LetzElPhC electron-phonon couplings. Uses symmetries and is gauge-invariant.
  • new observable: added calculation of phonon-assisted excitonic luminescence spectra
  • added tutorial on the Yambo wiki covering the complete exciton-phonon workflow

• nonlinear optics [A. Romani, M. Grüning, C. Attaccalite]:

  • all functions for analysing non-linear responses have been restructured in object-oriented Python
  • a bug in the frequency mixing analysis that produced noisy results, especially at high frequencies, has been fixed
  • new functionalities have been added for analysing Gaussian pulses.

About yambopy.

The aims of the yambopy project are to provide users with full control over the data produced by the simulations, as well as more flexibility in their workflows.

In particular, the package supports:

• Easy pre- and post-processing of the simulation data, including hard-to-get, database-encoded xml and netCDF data.
• Many visualization and plotting options.
• Input file parsing and generation.
• Abilty to run QE and Yambo executables both on local machines and HPC facilities.
• Command-line options for simple tasks.
• Simple automatization workflows (e.g., convergence tests).
• Advanced postprocessing and interface functionalities
• Calculation of physical observables (spectra, scattering matrix elements, ...)
• Hackability: user-specific functionalities can easily be added into the code.
• Full documentation and test-suite are under development and will be released with version 1.0.

In the meantime, you can check the yambo wiki for installation instructions and several tutorial sections. You can also get more info about classes and tutorials in the README files contained in the tutorials directory.

Yambopy 0.4.6

See release notes for version 0.4.5.

• Added additional bug fixes following comments and questions from participants to the 2025 Yambo school

Yambopy 0.4.5

Yambopy is a python package providing additional functionalities for both Quantum Espresso (QE) and Yambo.

Version 0.4.5 is updated and maintained to the latest versions of QE and Yambo.

New additions are:

• Bug fixes and patches
• Some efficiency improvements
• Revamped YamboWFDB class to read Kohn-Sham wavefunction, including spinorial support and FFT to real space.
• Rewrote class Unfolding to unfold supercell band structures onto unit cells.

About yambopy.

The aims of the yambopy project are to provide users with full control over the data produced by the simulations, as well as more flexibility in their workflows.

In particular, the package supports:

• Easy pre- and post-processing of the simulation data, including hard-to-get, database-encoded xml and netCDF data.
• Many visualization and plotting options.
• Input file parsing and generation.
• Abilty to run QE and Yambo executables both on local machines and HPC facilities.
• Command-line options for simple tasks.
• Simple automatization workflows (e.g., convergence tests).
• Hackability: user-specific functionalities can easily be added into the code.
• Full documentation and test-suite are under development and will be released with version 1.0.

In the meantime, you can check the yambo wiki for installation instructions and five tutorial sections. You can also get more info about classes and tutorials in the README files contained in the tutorials directory.

Yambopy 0.4.0

Yambopy is a python package providing additional functionalities for both Quantum Espresso (QE) and Yambo.

Version 0.3.0 is updated and maintained to the latest versions of QE and Yambo.

New additions are:

• Bug fixes and patches
• Solved bug in band structure plots for certain lattice types
• Removed class YamboSaveDB, its functionalities being absorbed into YamboElectronsDB; now the database ns.db1 is read either via a lattice class, YamboLatticeDB, or via an electronic structure class, YamboElectronsDB.
• New experimental electron-phonon features

About yambopy.

The aims of the yambopy project are to provide users with full control over the data produced by the simulations, as well as more flexibility in their workflows.

In particular, the package supports:

• Easy pre- and post-processing of the simulation data, including hard-to-get, database-encoded xml and netCDF data.
• Many visualization and plotting options.
• Input file parsing and generation.
• Abilty to run QE and Yambo executables both on local machines and HPC facilities.
• Command-line options for simple tasks.
• Simple automatization workflows (e.g., convergence tests).
• Hackability: user-specific functionalities can easily be added into the code.
• Full documentation and test-suite are under development and will be released with version 1.0.

In the meantime, you can check the yambo wiki for installation instructions and five tutorial sections. You can also get more info about classes and tutorials in the README files contained in the tutorials directory.

Yambopy 0.3.0

Yambopy is a python package providing additional functionalities for both Quantum Espresso (QE) and Yambo.

Version 0.3.0 is updated and maintained to the latest versions of QE and Yambo.

New additions are:

• More command line options.
• More yambopy functionalities in reading BSE and electron-phonon databases.
• Spin-polarised support and k-resolution feature for dipolesDB database
• Read RPA static dielectric screening including symmetry rotation from IBZ to full BZ
• Removed explicit dependency on abipy and pymatgen by import abipy's SkwInterpolator
• Streamlining of the code structure including change in module names
• Switch to pip-based installation; yambopy is now hosted on PyPI and this version can be install with pip install yambopy
• Bug fixes

About yambopy.

The aims of the yambopy project are to provide users with full control over the data produced by the simulations, as well as more flexibility in their workflows.

In particular, the package supports:

• Easy pre- and post-processing of the simulation data, including hard-to-get, database-encoded xml and netCDF data.
• Many visualization and plotting options.
• Input file parsing and generation.
• Abilty to run QE and Yambo executables both on local machines and HPC facilities.
• Command-line options for simple tasks.
• Simple automatization workflows (e.g., convergence tests).
• Hackability: user-specific functionalities can easily be added into the code.
• Full documentation and test-suite are under development and will be released with version 1.0.

In the meantime, you can check the yambo wiki for installation instructions and five tutorial sections. You can also get more info about classes and tutorials in the README files contained in the tutorials directory.

Yambopy 0.2.0 aiida-parsing

Yambopy v0.2.0 version with aiida plugin

Yambopy 0.2.0

Yambopy is a python package providing additional functionalities for both Quantum Espresso (QE) and Yambo.

Version 0.2.0 is updated and maintained to the latest versions of QE and Yambo.
New additions are:

• More command line options
• More qepy functionalities for band structure plotting, atomic projections and non-diagonal supercells
• More yambopy functionalities in reading BSE and electron-phonon databases.

About yambopy.
The aims of the yambopy project are to provide users with full control over the data produced by the simulations, as well as more flexibility in their workflows.

In particular, the package supports:

• Easy pre- and post-processing of the simulation data, including hard-to-get, database-encoded xml and netCDF data.
• Many visualization and plotting options.
• Input file parsing and generation.
• Abilty to run QE and Yambo executables both on local machines and HPC facilities.
• Command-line options for simple tasks.
• Simple automatization workflows (e.g., convergence tests).
• Hackability: user-specific functionalities can easily be added into the code.

Full documentation and test-suite are under development and will be released with version 1.0.

In the meantime, you can check the yambo wiki for installation instructions and five tutorial sections. You can also get more info about classes and tutorials in the README files contained in the tutorials directory.

Yambopy 0.1

Provisionary release of the Yambopy package in preparation of main release v1.0.