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¶
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’]