usage: plotUVVis.py [-h] [-o OUTFILE]
[-t {transmittance,transmittance-velocity,uv-vis,uv-vis-velocity,ecd,ecd-velocity}]
[-u] [-ev] [-p {pseudo-voigt,gaussian,lorentzian,delta}]
[-m VOIGT_MIXING] [-fwhm FWHM] [-s POINT_SPACING]
[-ss SCALAR_SCALE] [-l LINEAR_SCALE] [-q QUADRATIC_SCALE]
[-sc CENTERS] [-sw WIDTHS] [-r RANGES] [-fw FIG_WIDTH]
[-fh FIG_HEIGHT] [-csv EXP_DATA [EXP_DATA ...]] [-rx]
files [files ...]
plot UV/vis spectrum
positional arguments:
files TD-DFT or EOM job output file(s)
optional arguments:
-h, --help show this help message and exit
-o OUTFILE, --output OUTFILE
output destination
Default: show plot
-t {transmittance,transmittance-velocity,uv-vis,uv-vis-velocity,ecd,ecd-velocity}, --plot-type {transmittance,transmittance-velocity,uv-vis,uv-vis-velocity,ecd,ecd-velocity}
type of plot
Default: uv-vis-velocity (absorbance)
-u, --transient use transient excitation data
-ev, --electron-volt use eV on x axis instead of nm
-s POINT_SPACING, --point-spacing POINT_SPACING
spacing between each x value
Default: a non-uniform spacing that is more dense near peaks
-fw FIG_WIDTH, --figure-width FIG_WIDTH
width of figure in inches
-fh FIG_HEIGHT, --figure-height FIG_HEIGHT
height of figure in inches
-csv EXP_DATA [EXP_DATA ...], --experimental-csv EXP_DATA [EXP_DATA ...]
CSV file containing observed spectrum data, which will be plotted on top
frequency job files should not come directly after this flag
-rx, --rotate-x-ticks
rotate x-axis tick labels by 45 degrees
peak options:
-p {pseudo-voigt,gaussian,lorentzian,delta}, --peak-type {pseudo-voigt,gaussian,lorentzian,delta}
function for peaks
Default: gaussian
-m VOIGT_MIXING, --voigt-mixing VOIGT_MIXING
fraction of pseudo-Voigt that is Gaussian
Default: 0.5
-fwhm FWHM, --full-width-half-max FWHM
full width at half max. of peaks
Default: 0.5 eV
scale energies (in eV):
-ss SCALAR_SCALE, --scalar-shift SCALAR_SCALE
subtract scalar shift from each excitation
Default: 0 (no shift)
-l LINEAR_SCALE, --linear-scale LINEAR_SCALE
subtract linear_scale * energy from each excitation
Default: 0 (no scaling)
-q QUADRATIC_SCALE, --quadratic-scale QUADRATIC_SCALE
subtract quadratic_scale * energy^2 from each excitation
Default: 0 (no scaling)
x-centered interruptions:
-sc CENTERS, --section-centers CENTERS
split plot into sections with a section centered on each of the specified values
values should be separated by commas
-sw WIDTHS, --section-widths WIDTHS
width of each section specified by -c/--centers
should be separated by commas, with one for each section
x-range interruptions:
-r RANGES, --ranges RANGES
split plot into sections (e.g. 200-350,400-650)