Band Structure Configuration API

class pyprocar.cfg.band_structure.BandStructureConfig(plot_type: ~pyprocar.cfg.base.PlotType, custom_settings: ~typing.Dict[str, ~typing.Any] = <factory>, modes: ~typing.List[str] = <factory>, color: str = 'black', spin_colors: ~typing.Tuple[str] = <factory>, colorbar_title: str = 'Atomic Orbital Projections', colorbar_title_size: int = 15, colorbar_title_padding: int = 20, colorbar_tick_labelsize: int = 10, cmap: str = 'jet', clim: ~typing.Tuple[float, float] | None = (0.0, 1.0), fermi_color: str = 'blue', fermi_linestyle: str = 'dotted', fermi_linewidth: float = 1, grid: bool = False, grid_axis: str = 'both', grid_color: str = 'grey', grid_linestyle: str = 'solid', grid_linewidth: float = 1, grid_which: str = 'major', label: ~typing.Tuple[str] = <factory>, legend: bool = True, linestyle: ~typing.Tuple[str] = <factory>, linewidth: ~typing.Tuple[float] = <factory>, marker: ~typing.Tuple[str] = <factory>, markersize: ~typing.Tuple[float] = <factory>, opacity: ~typing.Tuple[float] = <factory>, plot_color_bar: bool = True, savefig: str | None = None, title: str | None = None, weighted_color: bool = True, weighted_width: bool = False, figure_size: ~typing.Tuple[int] = <factory>, dpi: int = 300, colorbar_tick_params: ~typing.Dict[str, any] = <factory>, colorbar_label_params: ~typing.Dict[str, any] = <factory>, x_label: str = 'K vector', x_label_params: ~typing.Dict[str, any] = <factory>, y_label_params: ~typing.Dict[str, any] = <factory>, title_params: ~typing.Dict[str, any] = <factory>, major_y_tick_params: ~typing.Dict[str, any] = <factory>, minor_y_tick_params: ~typing.Dict[str, any] = <factory>, major_x_tick_params: ~typing.Dict[str, any] = <factory>, multiple_locator_y_major_value: float | None = None, multiple_locator_y_minor_value: float | None = None)

Bases: BaseConfig

Configuration class for plotting band structures with custom options.

Parameters:

• color (str, optional (default ‘black’)) – Color for the plot lines.

• spin_colors (Tuple[str], optional) – Colors for the spin texture lines.

• colorbar_title (str, optional) – Title of the colorbar.

• colorbar_title_size (int, optional) – Font size of the title of the colorbar.

• colorbar_title_padding (int, optional) – Padding of the title of the colorbar.

• colorbar_tick_labelsize (int, optional) – Size of the tick labels on the colorbar.

Plot Appearance:

• cmap (str, optional (default ‘jet’)) – The colormap used for the plot.

• clim (Tuple[float, float], optional) – The color scale limits for the color bar.

• fermi_color (str, optional) – Color of the Fermi line.

• fermi_linestyle (str, optional) – The linestyle of the Fermi line.

• fermi_linewidth (float, optional) – The linewidth of the Fermi line.

• grid (bool, optional) – If true, a grid will be shown on the plot.

• grid_axis (str, optional) – Which axis (or both) the grid lines should be drawn on.

• grid_color (str, optional) – The color of the grid lines.

• grid_linestyle (str, optional) – The linestyle of the grid lines.

• grid_linewidth (float, optional) – The linewidth of the grid lines.

• grid_which (str, optional) – Which grid lines to draw (major, minor, or both).

• label (Tuple[str], optional) – The labels for the plot lines.

• legend (bool, optional) – If true, a legend will be shown on the plot.

• linestyle (Tuple[str], optional) – The linestyles for the plot lines.

• linewidth (Tuple[float], optional) – The linewidths for the plot lines.

• marker (Tuple[str], optional) – The marker styles for the plot points.

• markersize (Tuple[float], optional) – The size of the markers for the plot points.

• opacity (Tuple[float], optional) – The opacities for the plot lines.

• plot_color_bar (bool, optional) – If true, a color bar will be shown on the plot.

• savefig (str, optional) – The file name to save the figure. If null, the figure will not be saved.

• title (str, optional) – The title for the plot. If null, no title will be displayed.

• weighted_color (bool, optional) – If true, the color of the lines will be weighted.

• weighted_width (bool, optional) – If true, the width of the lines will be weighted.

• figure_size (Tuple[int], optional) – The size of the figure (width, height) in inches.

• dpi (str, optional) – The resolution in dots per inch. If ‘figure’, use the figure’s dpi value.

colorbar_tick_paramsDict[str, any], optional

The colorbar tick parameters, by default None

colorbar_label_paramsDict[str, any], optional

The colorbar label parameters, by default None

x_label_paramsDict[str, any], optional

The x label parameters, by default None

y_label_paramsDict[str, any], optional

The y label parameters, by default None

title_paramsDict[str, any], optional

The title parameters, by default None

major_x_tick_paramsDict[str, any], optional

The major x tick parameters, by default None

major_y_tick_paramsDict[str, any], optional

The major y tick parameters, by default None

minor_y_tick_paramsDict[str, any], optional

The minor y tick parameters, by default None

major_y_locatormatplotlib.ticker.Locator, optional

The major y locator, by default None

minor_y_locatormatplotlib.ticker.Locator, optional

The minor y locator, by default None

multiple_locator_y_major_valuefloat, optional

The major value for the multiple locator, by default None

multiple_locator_y_minor_valuefloat, optional

The minor value for the multiple locator, by default None

Methods

__post_init__():

Post-initialization to set additional properties like plot_type.

Examples

To initialize a basic configuration with the default settings:

>>> config = BandStructureConfig()

To customize the plot with a specific colormap and line styles:

>>> custom_config = BandStructureConfig(cmap='magma', linestyle=('dotted', 'dashed'))

as_dict()

Returns a dictionary of the configuration settings.

clim: Tuple[float, float] | None = (0.0, 1.0)

cmap: str = 'jet'

color: str = 'black'

colorbar_label_params: Dict[str, any]

colorbar_tick_labelsize: int = 10

colorbar_tick_params: Dict[str, any]

colorbar_title: str = 'Atomic Orbital Projections'

colorbar_title_padding: int = 20

colorbar_title_size: int = 15

dpi: int = 300

fermi_color: str = 'blue'

fermi_linestyle: str = 'dotted'

fermi_linewidth: float = 1

figure_size: Tuple[int]

grid: bool = False

grid_axis: str = 'both'

grid_color: str = 'grey'

grid_linestyle: str = 'solid'

grid_linewidth: float = 1

grid_which: str = 'major'

label: Tuple[str]

legend: bool = True

linestyle: Tuple[str]

linewidth: Tuple[float]

major_x_tick_params: Dict[str, any]

major_y_locator = None

major_y_tick_params: Dict[str, any]

marker: Tuple[str]

markersize: Tuple[float]

minor_y_locator = None

minor_y_tick_params: Dict[str, any]

modes: List[str]

multiple_locator_y_major_value: float = None

multiple_locator_y_minor_value: float = None

opacity: Tuple[float]

plot_color_bar: bool = True

savefig: str | None = None

spin_colors: Tuple[str]

title: str | None = None

title_params: Dict[str, any]

weighted_color: bool = True

weighted_width: bool = False

x_label: str = 'K vector'

x_label_params: Dict[str, any]

y_label_params: Dict[str, any]

class pyprocar.cfg.band_structure.BandStructureMode(value)

Bases: Enum

An enumeration for defining the modes of Band Structure representations.

Variables:

• PLAIN (str) – Represents the band structure in a simple, where the colors are the different bands.

• PARAMETRIC (str) – Represents the band structure in a parametric form, summing over the projections.

• SACATTER (str) – Represents the band structure in a scatter plot, where the colors are the different bands.

• ATOMIC (str) – Represents the band structure in an atomic level plot, plots singlr kpoint bands.

• OVERLAY (str) – Represents the band structure in an overlay plot, where the colors are the selected projections

• OVERLAY_SPECIES (str) – Represents the band structure in an overlay plot, where the colors are the different projection of the species.

• OVERLAY_ORBITALS (str) – Represents the band structure in an overlay plot, where the colors are the different projection of the orbitals.

ATOMIC = 'atomic'

OVERLAY = 'overlay'

OVERLAY_ORBITALS = 'overlay_orbitals'

OVERLAY_SPECIES = 'overlay_species'

PARAMETRIC = 'parametric'

PLAIN = 'plain'

SACATTER = 'scatter'

class pyprocar.cfg.band_structure.BandStructureProperty(value)

Bases: Enum

An enumeration for defining the properties that can be visualized on the BandStructure.