Readme.md

SIESTA utilities

Description

I did this package to create a modern source of tools for SIESTA calculations. I mix different dependences like ase and sisl which are very versatile tools to explore bands calculations.

Instalation

You can install this package as follows

    cd siesta_tools
    pip install -e .

Usage example

geom2siesta function

This function imports the most common geometries files with (vasp, xyz, quantum_expresso) to return a siesta file named like: siesta_system.fdf. If your input geometry is a xyz file, note that the cell in the siesta_system.fdf file will be filled with zero values, since the xyz format usually do not provide any cell.

recomendation: you can add %include siesta_system.fdf to your main.fdf file to import the geometry and cell

from siesta_tools.utilities import geom2siesta

geom2siesta(path, 'newgeometrytest', pdheader=False,sort=False)

plot_bands function

Note that the input is a folder path not a *bands file, the code will search for the *bands file.

from siesta_tools.electronic_utils import plot_bands
plot_bands(band_FOLDER)

Contributing

Feel free to contact me to colaborate with this little project.

License

See License.txt file.