Command-line interface

The zkit command-line tool provides quick summaries, plotting, and batch operations without writing Python code.

Global option

zkit [--run-dir DIR] <subcommand> ...

--run-dir defaults to ..

Subcommands

summary

Summarize one simulation run.

zkit summary h2p.inp --run-dir /data/run01

Shows dimension, step count, time step, final time, evolution dataset shapes, and eigenstate count if static/EigenData_<input>.h5 is present.

batch

Summarize every TimeEvolutionData_*.h5 under run_dir/td/.

zkit batch --run-dir /data/run01

Outputs CSV to stdout:

basename,dimension,steps,final_time
h2p,1,480,24.0
he_1d,1,320,16.0

plot-wfs

Render one wavefunction snapshot to PNG.

zkit plot-wfs td/wfs_h2p.inp.h5 \
  --step 0 \
  --outdir figures \
  --npoints 240 \
  --dpi 150 \
  --vtk figures/wfs.vts \
  --norm

Options:

step snapshot index into the leading time axis.
outdir output directory; created if missing.
npoints grid points per spatial axis.
dpi figure DPI.
vtk optional VTK export path; requires pyvista.
norm print the exact ⟨ψ|ψ⟩ via Gauss quadrature over knot spans.

tdm-plot

Plot transition-dipole diagrams and the |μ_ij| heatmap from an EigenData_*.h5 file.

zkit tdm-plot static/EigenData_h2p.inp.h5 \
  --run-dir /data/run01 \
  --axes x,z \
  --min-mu 1e-3 \
  --color-by strength \
  --outdir figures \
  --prefix h2p \
  --dpi 150

Options:

eig_file EigenData path, or just the basename when combined with --run-dir.
--axes comma-separated axes, for example x,y,z.
--min-mu minimum transition magnitude to draw.
--color-by strength or oscillator strength.
--outdir output directory.
--prefix output filename prefix.
--dpi figure DPI.