plot

Plot specific COHPs/COBIs/COOPs based on bond numbers.

usage: lobsterpy plot [-h] [-fcohp COHPCAR] [-fstruct STRUCTURE]
                      [--fontsize FONTSIZE] [-ht HEIGHT] [--hideplot] [-nbs]
                      [-sty STYLE [STYLE ...]] [--save-plot FILENAME]
                      [--title TITLE] [-wd WIDTH] [-x XLIM XLIM]
                      [-y YLIM YLIM] [--fwhm FWHM | --sigma SIGMA]
                      [--invertaxis] [-integr] [--cobis] [--coops]
                      [--multi_cobis | --summed | -orbwise ORBITALWISE [ORBITALWISE ...]]
                      bond_numbers [bond_numbers ...]

Positional Arguments

bond_numbers

List of bond numbers, determining COHPs/COBIs/COOPs to include in plot.

Named Arguments

-fcohp, --file-cohpcar

path to COHPCAR.lobster. Default is “COHPCAR.lobster”. This argument can also read COBICARs or COOPCARs. One needs to use appropriate –cobis or –coops options along with this argument when plotting

Default: COHPCAR.lobster

-fstruct, --file-structure

path to structure file. Default is “CONTCAR”. Can also read “POSCAR.lobster” file or any suitable file format supported by pymatgen “Structure.from_file” method.

Default: CONTCAR

--fwhm

Full-width-half-maximum of Gaussian broadening.

--sigma

Standard deviation of Gaussian broadening.

--invertaxis, --invert-axis

Invert plot axis of DOS or COOPs COHPs or COBIS

Default: False

-integr, --integrated

Show integrated cohp/cobi/coop plots.

Default: False

--multi_cobis

Plot COBICARs including multi-center bonds.

Default: False

--summed

Show a summed COHP

Default: False

-orbwise, --orbitalwise

Plot cohps of specific orbitals. e.g. to plot 2s-2s interaction of bond with label 1, use “lobsterpy plot 1 –orbitalwise 2s-2s”. To plot all orbitalwise cohps of one bond, you can use “all” instead of “2s-2s”. To plot orbitalwise interactions of more than one bond, use, for example, “lobsterpy plot 1 1 –orbitalwise “3s-3s” “2px-3s”

Plotting

--fontsize, --font-size

Base font size

-ht, --height

Plot height in inches

--hideplot, --hide-plot

Hide plot output. Especially relevant when plots are saved.

Default: False

-nbs, --no-base-style, --nobasestyle

Disable inbuilt style entirely. This may prevent interference with external stylesheets when using –style.

Default: False

-sty, --style

Matplotlib style sheet(s) for plot appearance

--save-plot, --saveplot, -s

Save plot to file

--title

Plot title

Default: ''

-wd, --width

Plot width in inches

-x, --xlim

Set x-axis limits for the plots

-y, --ylim

Set y-axis limits for the plots

Arguments to switch type of files analyzed during automatic analysis (Also indicates file type for ‘plot/plot-icohp-distance’ action in cli)

--cobis, --cobis

Setting this option starts automatic bonding analysis using COBIs (Also indicates plotter that input file contains COBI data)

Default: False

--coops, --coops

Setting this option starts automatic bonding analysis using COOPs (Also indicates plotter that input file contains COOP data)

Default: False