Plotting with Configurations in pyprocar

This example illustrates how to utilize various configurations for plotting band structures using the pyprocar package. It provides a structured way to explore and demonstrate different configurations for the bandsplot function.

Preparation

Before diving into plotting, we need to download the example files. Use the following code to do this. Once downloaded, specify the data_dir to point to the location of the downloaded data.

Downloading example

 import pyprocar

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

import os
import pyprocar

# Define the directory containing the example data

data_dir = f"{pyprocar.utils.ROOT}{os.sep}data{os.sep}examples{os.sep}Fe{os.sep}vasp{os.sep}spin-polarized-colinear{os.sep}bands"
code='vasp'
spins=[0,1]

# Section 1: Locating and Printing Configuration Files
# ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
#
# This section demonstrates where the configuration files are located in the package.
# It also shows how to print the configurations by setting print_plot_ops=True.
#

# Path to the configuration files in the package
config_path = os.path.join(pyprocar.__path__[0], 'cfg')
print(f"Configuration files are located at: {config_path}")

# Print the configurations
pyprocar.bandsplot(code=code,dirname=data_dir,fermi=5.590136,print_plot_opts=True)

Configuration files are located at: z:\research projects\pyprocar\pyprocar\cfg

            ----------------------------------------------------------------------------------------------------------
            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
            ----------------------------------------------------------------------------------------------------------

spin_colors : {'description': 'The colors for the plot lines.', 'value': ['blue', 'red']}
color : {'description': 'The colors for the plot lines.', 'value': 'black'}
colorbar_title : {'description': 'Title of the colorbar.', 'value': 'Atomic Orbital Projections'}
colorbar_title_size : {'description': 'Font size of the title of the colorbar.', 'value': 15}
colorbar_title_padding : {'description': 'Padding of the title of the colorbar.', 'value': 20}
colorbar_tick_labelsize : {'description': 'Size of the title of the colorbar ticks', 'value': 10}
cmap : {'description': 'The colormap used for the plot.', 'value': 'jet'}
clim : {'description': 'The color scale for the color bar', 'value': [None, None]}
fermi_color : {'description': 'The color of the Fermi line.', 'value': 'blue'}
fermi_linestyle : {'description': 'The linestyle of the Fermi line.', 'value': 'dotted'}
fermi_linewidth : {'description': 'The linewidth of the Fermi line.', 'value': 1}
grid : {'description': 'If true, a grid will be shown on the plot.', 'value': False}
grid_axis : {'description': 'Which axis (or both) the grid lines should be drawn on.', 'value': 'both'}
grid_color : {'description': 'The color of the grid lines.', 'value': 'grey'}
grid_linestyle : {'description': 'The linestyle of the grid lines.', 'value': 'solid'}
grid_linewidth : {'description': 'The linewidth of the grid lines.', 'value': 1}
grid_which : {'description': 'Which grid lines to draw (major, minor or both).', 'value': 'major'}
label : {'description': 'The labels for the plot lines.', 'value': ['$\\uparrow$', '$\\downarrow$']}
legend : {'description': 'If true, a legend will be shown on the plot.', 'value': True}
linestyle : {'description': 'The linestyles for the plot lines.', 'value': ['solid', 'dashed']}
linewidth : {'description': 'The linewidths for the plot lines.', 'value': [1.0, 1.0]}
marker : {'description': 'The marker styles for the plot points.', 'value': ['o', 'v', '^', 'D']}
markersize : {'description': 'The size of the markers for the plot points.', 'value': [0.2, 0.2]}
opacity : {'description': 'The opacities for the plot lines.', 'value': [1.0, 1.0]}
plot_color_bar : {'description': 'If true, a color bar will be shown on the plot.', 'value': True}
savefig : {'description': 'The file name to save the figure. If null, the figure will not be saved.', 'value': None}
title : {'description': 'The title for the plot. If null, no title will be displayed.', 'value': None}
weighted_color : {'description': 'If true, the color of the lines will be weighted.', 'value': True}
weighted_width : {'description': 'If true, the width of the lines will be weighted.', 'value': False}
figure_size : {'description': 'The size of the figure (width, height) in inches.', 'value': [9, 6]}
dpi : {'description': "The resolution in dots per inch. If 'figure', use the figure's dpi value.", 'value': 'figure'}

(<Figure size 900x600 with 1 Axes>, <Axes: xlabel='K vector', ylabel='E - E$_F$ (eV)'>)

# Section 2: Changing cmap, clim, and Fermi line properties in Parametric Mode
# ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
#
# This section demonstrates how to change the colormap (cmap), color limits (clim),
# and Fermi line properties (color, linestyle, and linewidth) in parametric mode.
#

pyprocar.bandsplot(
    code=code,
    dirname=data_dir,
    mode='parametric',
    fermi=5.590136,
    atoms=[0],
    orbitals=[4,5,6,7,8],
    cmap='viridis',  # Colormap
    clim=[0, 1],  # Color limits
    fermi_color='red',  # Fermi line color
    fermi_linestyle='--',  # Fermi line linestyle
    fermi_linewidth=2.0  # Fermi line linewidth
)

            ----------------------------------------------------------------------------------------------------------
            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)'>)

# Section 3: Setting Marker and Marker Size in Scatter Mode
# ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
#
# This section demonstrates how to set the marker style and marker size in scatter mode.
#

pyprocar.bandsplot(
    code=code,
    dirname=data_dir,
    mode='scatter',
    fermi=5.590136,
    atoms=[0],
    orbitals=[4,5,6,7,8],
    marker=['v','o'],  # Marker style
    markersize=[10,5]  # Marker size list for the 2 spin plots
)

            ----------------------------------------------------------------------------------------------------------
            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)'>)

# Section 4: Setting the Figure Size and DPI
# ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
#
# This section demonstrates how to set the figure size and dots per inch (DPI) for the plot.
#

pyprocar.bandsplot(
    code=code,
    dirname=data_dir,
    mode='scatter',
    fermi=5.590136,
    atoms=[0],
    orbitals=[4,5,6,7,8],
    figure_size=(10, 6),  # Figure size (width, height)
    dpi=300  # Dots per inch
)

            ----------------------------------------------------------------------------------------------------------
            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 1000x600 with 2 Axes>, <Axes: xlabel='K vector', ylabel='E - E$_F$ (eV)'>)