Merge pull request #215 from oashour/title

Add support for band structure titles

sumo/cli/bandplot.py

@@ -91,6 +91,7 @@ def bandplot(
     dpi=400,
     plt=None,
     fonts=None,
+    title=None,
 ):
     """Plot electronic band structure diagrams from vasprun.xml files.
 
@@ -447,6 +448,7 @@ def bandplot(
             style=style,
             no_base_style=no_base_style,
             spin=spin,
+            title=title,
         )
     else:
         plt = plotter.get_plot(
@@ -467,6 +469,7 @@ def bandplot(
             style=style,
             no_base_style=no_base_style,
             spin=spin,
+            title=title,
         )
 
     if save_files:
@@ -863,6 +866,7 @@ def _get_parser():
         "--dpi", type=int, default=400, help="pixel density for image file"
     )
     parser.add_argument("--font", default=None, help="font to use")
+    parser.add_argument("--title", default=None, help="plot title")
     return parser
 
 
@@ -934,6 +938,7 @@ def main():
         image_format=args.image_format,
         dpi=args.dpi,
         fonts=args.font,
+        title=args.title,
     )
 
 

sumo/plotting/bs_plotter.py

@@ -129,6 +129,7 @@ def get_plot(
         fonts=None,
         style=None,
         no_base_style=False,
+        title=None,
     ):
         """Get a :obj:`matplotlib.pyplot` object of the band structure.
 
@@ -315,6 +316,7 @@ def get_plot(
             dos_label=dos_label,
             aspect=aspect,
             spin=spin,
+            title=title,
         )
         return plt
 
@@ -352,6 +354,7 @@ def get_projected_plot(
         style=None,
         no_base_style=False,
         spin=None,
+        title=None,
     ):
         """Get a :obj:`matplotlib.pyplot` of the projected band structure.
 
@@ -686,6 +689,7 @@ def get_projected_plot(
             plot_dos_legend=plot_dos_legend,
             aspect=aspect,
             spin=spin,
+            title=title,
         )
         return plt
 
@@ -707,6 +711,7 @@ def _makeplot(
         plot_dos_legend=True,
         aspect=None,
         spin=None,
+        title=None,
     ):
         """Tidy the band structure & add the density of states if required."""
         if zero_line:
@@ -730,6 +735,9 @@ def _makeplot(
             for vbm in data["vbm"]:
                 ax.scatter(vbm[0], vbm[1], color="C3", marker="o")
 
+        if title:
+            fig.suptitle(title)
+
         if dos_plotter:
             ax = fig.axes[1]
 

sumo/plotting/sumo_base.mplstyle

@@ -1,5 +1,6 @@
 figure.figsize : 3.2, 3.2
 figure.dpi: 400
+figure.titlesize: 14
 
 axes.prop_cycle: cycler('color', ['f0a3ff', '0075dc', '993f00', '4c005c', '426600', 'ff0010', '9dcc00', 'c20088', '003380', 'ffa405', 'ffff00', 'ff5005', '5ef1f2', '740aff', '990000', '00998f', '005c31', '2bce48', 'ffcc99', '94ffb5', '8f7c00', '6fa8bb', '808080'])