Plotting with Configurations in pyprocar

This example illustrates how to utilize various configurations for plotting the density of states (DOS) using the pyprocar package. It provides a structured way to explore and demonstrate different configurations for the dosplot 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='dos'
                            )

import os
import pyprocar

# Define the directory containing the example data
code='vasp'
data_dir = f"{pyprocar.utils.ROOT}{os.sep}data{os.sep}examples{os.sep}Fe{os.sep}{code}{os.sep}spin-polarized-colinear{os.sep}dos"

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_opts=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.dosplot(code=code, dirname=data_dir,fermi=5.599480, print_plot_opts=True)

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

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

            Here is a list modes : plain , parametric , parametric_line , stack , stack_orbitals , stack_species
            --------------------------------------------------------
plot_type : PlotType.DENSITY_OF_STATES
custom_settings : {}
modes : ['plain', 'parametric', 'parameteric_line', 'stack', 'stack_orbitals', 'stack_species', 'overlay', 'overlay_orbitals', 'overlay_species']
cmap : jet
colors : ['red', 'green', 'blue', 'cyan', 'magenta', 'yellow', 'orange', 'purple', 'brown', 'navy', 'maroon', 'olive']
colorbar_title : Atomic Orbital Projections
colorbar_title_size : 15
colorbar_title_padding : 20
colorbar_tick_labelsize : 10
fermi_color : black
fermi_linestyle : dotted
fermi_linewidth : 1
figure_size : (9, 6)
font : Arial
font_size : 16
grid : False
grid_axis : both
grid_color : grey
grid_linestyle : solid
grid_linewidth : 1
grid_which : major
legend : True
linestyle : ['solid', 'dashed']
linewidth : [1, 1]
marker : ['o', 'v', '^', 'D']
markersize : [0.2, 0.2]
opacity : [1.0, 1.0]
plot_bar : True
plot_color_bar : True
plot_total : True
savefig : None
spin_colors : ['black', 'red']
spin_labels : ['$\\uparrow$', '$\\downarrow$']
title : None
verbose : True
weighted_color : True
weighted_width : False
clim : None
stack_y_label : DOS
x_label :
y_label :
dpi : figure

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

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

pyprocar.dosplot(
    code=code,
    dirname=data_dir,
    fermi=5.599480,
    atoms=[0],
    orbitals=[4,5,6,7,8],
    mode='parametric',
    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 a configuration file.
            You can change these configurations by passing the keyword argument to the function
            To print a list of plot options set print_plot_opts=True

            Here is a list modes : plain , parametric , parametric_line , stack , stack_orbitals , stack_species
            --------------------------------------------------------

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

# 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.dosplot(
    code=code,
    dirname=data_dir,
    fermi=5.599480,
    atoms=[0],
    orbitals=[4,5,6,7,8],
    mode='parametric_line',
    clim=[0,1],
    figure_size=(10, 6),  # Figure size (width, height)
    dpi=300,  # Dots per inch
    grid=True, # Boolean for grid
)

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

            Here is a list modes : plain , parametric , parametric_line , stack , stack_orbitals , stack_species
            --------------------------------------------------------

(<Figure size 1000x600 with 2 Axes>, <Axes: xlabel='Energy - E$_F$ (eV)', ylabel='DOS'>)