Command-line interface

The main interface for Galore is the galore command. Additionally, the galore-get-cs program is provided for convenient access to cross-section data.

Style files

Advanced plot styling can be managed with style files. Galore uses Matplotlib for plotting. The --style option allows you to pass in the name of a default style (try dark_background) or the path to a file containing keywords and values. For more information and a sample file see the Matplotlib docs here.

galore

usage: galore [-h] [-l [LORENTZIAN]] [-g [GAUSSIAN]] [-w WEIGHTING]
              [--units {cm,cm-1,thz,THz,ev,eV,ry,Ry,ha,Ha}] [--ylabel YLABEL]
              [--txt [TXT]] [--csv [CSV]] [-p [PLOT]] [-d SAMPLING] [-k]
              [--pdos] [--flipx] [--xmin XMIN] [--xmax XMAX] [--ymin YMIN]
              [--ymax YMAX] [--style STYLE [STYLE ...]] [--overlay OVERLAY]
              [--overlay_scale OVERLAY_SCALE]
              [--overlay_offset OVERLAY_OFFSET]
              [--overlay_style OVERLAY_STYLE] [--overlay_label OVERLAY_LABEL]
              input [input ...]

Positional Arguments

input

Input data file. The supported formats are vasprun.xml (VASP output), *.gpw (GPAW output), *.csv (comma-delimited text) and *.txt (space-delimited text).

Default: “vasprun.xml”

Named Arguments

-l, --lorentzian

Apply Lorentzian broadening with specified width.

Default: False

-g, --gaussian

Apply Gaussian broadening with specified width.

Default: False

-w, --weighting

Apply cross-section weighting to data. “alka”, “he2” and “yeh_haxpes” select tabulated data for valence band at 1486.6 eV, 40.8 eV and 8047.8 eV respectively. Numerical values will be interpreted as an energy in keV; for energies from 1-1500 eV cross-sections will be determined using a parametrisation from tabulated data. Alternatively, provide path to a JSON file with cross-section data.

--units, --x_units

Possible choices: cm, cm-1, thz, THz, ev, eV, ry, Ry, ha, Ha

Units for x axis (usually frequency or energy)

Default: “”

--ylabel

Label for plot y-axis

--txt

Write broadened output as space-delimited text; file if path provided, otherwise write to standard output.

Default: False

--csv

Write broadened output as comma-separated values; file if path provided, otherwise write to standard output.

Default: False

-p, --plot

Plot broadened spectrum. Plot to filename if provided, otherwise display to screen.

Default: False

-d, --sampling

Width, in units of x, of x-axis resolution. If not specified, default value is based on units. If units are not specified, default value is 1e-2.

Default: False

-k, --spikes, --spike

Resample data as “spikes” on a zero baseline. The default is to interpolate linearly between y-values, which is reasonable for distributions such as DOS. If the input data set only contains active energies/frequencies (e.g. IR modes) then you should use –spike mode. See tutorials for examples.

Default: False

--pdos

Use orbital-projected data

Default: False

--flipx, --xflip

Negate x-values in output; this may be helpful for comparison with binding energy measurments.

Default: False

--xmin

Minimum x axis value

--xmax

Maximum x axis value

--ymin

Minimum y axis value

Default: 0

--ymax

Maximum y axis value

--style

Plotting style: a sequence of matplotlib styles and paths to style files. The default palette is called “seaborn-colorblind”.

Default: [‘seaborn-colorblind’]

--overlay

Data file for overlay

--overlay_scale

Y-axis scale factor for data overlay

--overlay_offset

X-axis offset for data overlay

Default: 0

--overlay_style

Matplotlib line style for overlay data. Default “o” for circles, “x:” for crosses joined by dotted lines, etc.

Default: “o”

--overlay_label

Legend label for data overlay

galore-get-cs

usage: galore-get-cs [-h] energy elements [elements ...]

Positional Arguments

energy

Photon energy, expressed as source type: “he2” for He (II), “alka” for Al k-alpha, (values from Yeh/Lindau (1985)) or as energy in keV (values from polynomial fit to Scofield (1973)).

elements

Space-separated symbols for elements in material.

galore-plot-cs

usage: galore-plot-cs [-h] [--emin EMIN] [--emax EMAX] [--megabarn]
                      [--size SIZE SIZE] [--output OUTPUT]
                      [--fontsize FONTSIZE] [--style STYLE [STYLE ...]]
                      elements [elements ...]

Positional Arguments

elements

Space-separated symbols for elements in material.

Named Arguments

--emin

Minimum energy in keV

Default: 1

--emax

Maximum energy in keV

Default: 20

--megabarn

Set y-axis unit to megabarn/electron

Default: False

--size

Figure dimensions in cm

--output, -o

Output filename. If not given, plot to screen.

--fontsize

Font size in pt

Default: 12

--style

Plotting style: a sequence of matplotlib styles and paths to style files. The default palette is called “seaborn-colorblind”.

Default: [‘seaborn-colorblind’]