Comparing band structures

Comparing band structures example.

First download the example files with the code below. Then replace data_dir below.

Downloading example

 vasp_data_dir = pyprocar.download_example(save_dir='',
                             material='Fe',
                             code='vasp',
                             spin_calc_type='non-spin-polarized',
                             calc_type='bands')

 qe_data_dir = pyprocar.download_example(save_dir='',
                             material='Fe',
                             code='qe',
                             spin_calc_type='non-spin-polarized',
                             calc_type='bands')

importing pyprocar and specifying local data_dir

import os
import pyprocar

vasp_data_dir = f"{pyprocar.utils.ROOT}{os.sep}data{os.sep}examples{os.sep}Fe{os.sep}vasp{os.sep}non-spin-polarized{os.sep}bands"
qe_data_dir = f"{pyprocar.utils.ROOT}{os.sep}data{os.sep}examples{os.sep}Fe{os.sep}qe{os.sep}non-spin-polarized{os.sep}bands"

When show is equal to False, bandsplot will return a maplotlib.Figure and maplotlib.axes.Axes object

fig, ax = pyprocar.bandsplot(code='vasp', dirname = vasp_data_dir, mode='parametric',fermi=5.599480, elimit=[-5,5], orbitals=[4,5,6,7,8], show=False)
pyprocar.bandsplot(code='qe', dirname = qe_data_dir, mode='plain',fermi=18.2398, elimit=[-5,5], color='k',ax=ax, show =True)

            ----------------------------------------------------------------------------------------------------------
            There are additional plot options that are defined in the configuration file.
            You can change these configurations by passing the keyword argument to the function.
            To print a list of all plot options set `print_plot_opts=True`

            Here is a list modes : plain , parametric , scatter , atomic , overlay , overlay_species , overlay_orbitals , ipr
            ----------------------------------------------------------------------------------------------------------


            ----------------------------------------------------------------------------------------------------------
            There are additional plot options that are defined in the configuration file.
            You can change these configurations by passing the keyword argument to the function.
            To print a list of all plot options set `print_plot_opts=True`

            Here is a list modes : plain , parametric , scatter , atomic , overlay , overlay_species , overlay_orbitals , ipr
            ----------------------------------------------------------------------------------------------------------


(<Figure size 900x600 with 2 Axes>, <Axes: xlabel='K vector', ylabel='E - E$_F$ (eV)'>)