A typical yambo calculation proceeds as follows:
- Obtain the ground state proprieties from a DFT code (pw.x or abinit)
- Create the yambo netCDF databases using the corresponding interface: (p2y for pw.x or a2y for abinit)
- Run yambo once to complete the database
- Run yambo specifying the runlevels
- Edit the yambo input file
- Run yambo
- Plot the data results
Since many of the parameters of the calculation have to be converged the user might end up running the last three steps many times. This is rather time consuming without an automatization script.
The yambopy project aims to provide a simple set of python scripts to read and edit yambo input files. The primary objective is to make the convergence tests easier.
In the future yambopy might be used to run yambo automatically on large sets of different materials. The facilities to read and store output files can also be used for consistency checks of the code.
Keep in mind that this code is still in beta version. Any bug reports and feedback are welcome! You can report them at: https://github.com/henriquemiranda/yambopy/issues
The code is hosted in Github: https://github.com/henriquemiranda/yambopy