pymatgen.vis.plotters module

This module defines generic plotters.

class SpectrumPlotter(xshift=0.0, yshift=0.0, stack=False, color_cycle=('qualitative', 'Set1_9'))[source]

Bases: object

Class for plotting Spectrum objects and subclasses. Note that the interface is extremely flexible given that there are many different ways in which people want to view spectra. The typical usage is:

# Initializes plotter with some optional args. Defaults are usually
# fine,
plotter = SpectrumPlotter()

# Adds a DOS (A kind of spectra) with a label.
plotter.add_spectrum("Total DOS", dos)

# Alternatively, you can add a dict of DOSs. This is the typical
# form returned by CompleteDos.get_spd/element/others_dos().
plotter.add_spectra({"dos1": dos1, "dos2": dos2})
Parameters:

  • xshift (float) – A shift that is applied to the x values. This is commonly used to shift to an arbitrary zero. E.g., zeroing at the Fermi energy in DOS, or at the absorption edge in XAS spectra. The same xshift is applied to all spectra.

  • yshift (float) – A shift that is applied to the y values. This is commonly used to displace spectra for easier visualization. Successive spectra are applied successive shifts.

  • stack (bool) – Whether to stack plots rather than simply plot them. For example, DOS plot can usually be stacked to look at the contribution of each orbital.

  • color_cycle (str) – Default color cycle to use. Note that this can be overridden

add_spectra(spectra_dict, key_sort_func=None)[source]

Add a dictionary of doses, with an optional sorting function for the keys.

Parameters:

  • dos_dict – dict of {label: Dos}

  • key_sort_func – function used to sort the dos_dict keys.

add_spectrum(label, spectrum, color=None)[source]

Adds a Spectrum for plotting.

Parameters:

  • label (str) – Label for the Spectrum. Must be unique.

  • spectrum – Spectrum object

  • color (str) – This is passed on to matplotlib. E.g., “k–” indicates a dashed black line. If None, a color will be chosen based on the default color cycle.

get_plot(xlim=None, ylim=None)[source]

Get a matplotlib plot showing the DOS.

Parameters:

  • xlim – Specifies the x-axis limits. Set to None for automatic determination.

  • ylim – Specifies the y-axis limits.

save_plot(filename, img_format='eps', **kwargs)[source]

Save matplotlib plot to a file.

Parameters:

  • filename – Filename to write to.

  • img_format – Image format to use. Defaults to EPS.

show(**kwargs)[source]

Show the plot using matplotlib.