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.