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 intoYamboElectronsDB; now the databasens.db1is 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.