Documentation update

Ensure the instructions are correct and updated the example figures.
Added `--width` and `--height` options for the plotting in CLI.

easyunfold/cli.py

@@ -9,7 +9,7 @@
 
 from easyunfold.unfold import process_projection_options
 
-# pylint:disable=import-outside-toplevel,too-many-locals
+# pylint:disable=import-outside-toplevel,too-many-locals,too-many-arguments
 
 SUPPORTED_DFT_CODES = ('vasp', 'castep')
 
@@ -206,8 +206,8 @@ def unfold_calculate(ctx, wavefunc, save_as, gamma, ncl):
 
 def add_plot_options(func):
  """Added common plotting options to a function"""
- click.option('--gamma', is_flag=True, help='Is the calculation a gamma only one?')(func)
- click.option('--ncl', is_flag=True, help='Is the calculation with non-colinear spin?')(func)
+ click.option('--gamma', is_flag=True, help='Is the calculation a gamma only one?', show_default=True)(func)
+ click.option('--ncl', is_flag=True, help='Is the calculation with non-colinear spin?', show_default=True)(func)
  click.option('--npoints', type=int, default=2000, help='Number of bins for the energy.', show_default=True)(func)
  click.option('--sigma', type=float, default=0.02, help='Smearing width for the energy in ' 'eV.', show_default=True)(func)
  click.option('--eref', type=float, help='Reference energy in eV.')(func)
@@ -235,6 +235,8 @@ def add_plot_options(func):
  click.option('--atoms-idx', help='Indices of the atoms to be used for weighting (1-indexed).')(func)
  click.option('--orbitals', help='Orbitals of to be used for weighting.')(func)
  click.option('--title', help='Title to be used')(func)
+ click.option('--width', help='Width of the figure', type=float, default=4., show_default=True)(func)
+ click.option('--height', help='Height of the figure', type=float, default=3., show_default=True)(func)
  return func
 
 
@@ -342,14 +344,14 @@ def print_data(entries, tag='me'):
 @click.pass_context
 @add_plot_options
 def unfold_plot(ctx, gamma, npoints, sigma, eref, out_file, show, emin, emax, cmap, ncl, no_symm_average, vscale, procar, atoms_idx,
- orbitals, title):
+ orbitals, title, width, height):
  """
  Plot the spectral function
 
  This command uses the stored unfolding data to plot the effective bands structure (EBS) using the spectral function.
  """
  _unfold_plot(ctx, gamma, npoints, sigma, eref, out_file, show, emin, emax, cmap, ncl, no_symm_average, vscale, procar, atoms_idx,
- orbitals, title)
+ orbitals, title, width, height)
 
 
 @unfold.command('plot-projections')
@@ -359,7 +361,7 @@ def unfold_plot(ctx, gamma, npoints, sigma, eref, out_file, show, emin, emax, cm
 @click.option('--intensity', default=1.0, help='Color intensity for combined plot', type=float, show_default=True)
 @click.option('--colors', help='Colors to be used for combined plot, comma separated')
 def unfold_plot_projections(ctx, gamma, npoints, sigma, eref, out_file, show, emin, emax, cmap, ncl, no_symm_average, vscale, procar,
- atoms_idx, orbitals, title, combined, intensity, colors):
+ atoms_idx, orbitals, title, combined, intensity, colors, width, height):
  """
  Plot the effective band structure with atomic projections.
  """
@@ -386,6 +388,7 @@ def unfold_plot_projections(ctx, gamma, npoints, sigma, eref, out_file, show, em
  vscale=vscale,
  use_subplot=not combined,
  intensity=intensity,
+ figsize=(width, height),
  colors=colors.split(',') if colors is not None else None)
 
  if out_file:
@@ -413,6 +416,8 @@ def _unfold_plot(ctx,
  atoms_idx,
  orbitals,
  title,
+ width,
+ height,
  ax=None):
  """
  Routine for plotting the spectral function.
@@ -457,6 +462,7 @@ def _unfold_plot(ctx,
  fig = plotter.plot_spectral_function(eng,
  spectral_function,
  eref=eref,
+ figsize=(width, height),
  save=out_file,
  show=False,
  ylim=(emin, emax),