Description

Description#

class lobsterpy.cohp.describe.Description(analysis_object)[source]#

Bases: object

Base class that will write generate a text description for all relevant bonds.

It analyses all relevant coordination environments in the system based on electronic structure theory.

set_description()[source]#

Set the descriptions of the structures using the cation names, starting with numbers at 1.

Uses the cation names from the lobster files.

Returns:

None

plot_cohps(xlim=None, ylim=[-4, 2], integrated=False, title='', save=False, filename=None, sigma=None, hide=False)[source]#

Automatically generate plots of the most relevant COHPs, COOPs, or COBIs.

Parameters:

  • save (bool) – will save the plot to a file

  • filename (str | None) – name of the file to save the plot.

  • ylim (list[float] | None) – energy scale that is shown in plot (eV)

  • xlim (list[float] | None) – energy range for COHPs in eV

  • integrated (bool) – if True, integrated COHPs will be shown

  • sigma (float | None) – Standard deviation of Gaussian broadening applied to population data. If None, no broadening will be added.

  • title (str) – sets the title of figure generated

  • hide (bool) – if True, the plot will not be shown.

Returns:

A matplotlib object.

plot_interactive_cohps(ylim=None, xlim=None, save_as_html=False, filename=None, integrated=False, title='', sigma=None, label_resolved=False, orbital_resolved=False, hide=False)[source]#

Automatically generate interactive plots of the most relevant COHPs, COBIs or COOPs.

Parameters:

  • save_as_html (bool) – will save the plot to a html file

  • filename (str | None) – name of the file to save the plot.

  • ylim (list[float] | None) – energy scale that is shown in plot (eV)

  • xlim (list[float] | None) – energy range for COHPs in eV

  • integrated (bool) – if True, integrated COHPs will be shown

  • sigma (float | None) – Standard deviation of Gaussian broadening applied to population data. If None, no broadening will be added.

  • label_resolved (bool) – if true, relevant cohp curves will be further resolved based on band labels

  • orbital_resolved (bool) – if true, relevant orbital interactions in cohp curves will be added to figure

  • title (str) – Title of the interactive plot

  • hide (bool) – if True, the plot will not be shown.

Returns:

A plotly.graph_objects.Figure object.

write_description()[source]#

Print the description of the COHPs or COBIs or COOPs to the screen.

static get_calc_quality_description(quality_dict)[source]#

Generate a text description of the LOBSTER calculation quality.

Parameters:

quality_dict – python dictionary from lobsterpy.analysis.get_lobster_calc_quality_summary

static write_calc_quality_description(calc_quality_text)[source]#

Print the calculation quality description to the screen.