Usage: mlmm trj2fig [OPTIONS] [EXTRA_OUTS]...
Plot ΔE or E from an XYZ trajectory and export figure/CSV.
Options:
--help-advanced Show all options (including advanced settings)
and exit.
-i, --input FILE XYZ trajectory file [required]
-o, --out FILE Output file(s). You can repeat -o, and/or list
extra filenames after options
(.png/.html/.svg/.pdf/.csv). If nothing is
given, defaults to energy.png.
--unit [kcal|hartree] Energy unit.
-r, --reference TEXT Reference: "init" (initial frame; last frame if
--reverse-x), "None" (absolute E), or an integer
index.
-q, --charge INTEGER Total charge. Recompute energies when supplied.
-m, --multiplicity INTEGER Spin multiplicity (2S+1). Recompute energies
when supplied.
--reverse-x / --no-reverse-x Reverse the x-axis (last frame on the left).
[default: no-reverse-x]
-h, --help Show this message and exit.