Merge pull request #106 from dgaines2/discontinuous-qpoints

Discontinuous qpoints
SMTG-Bham · Dec 20, 2024 · 1bf61b1 · 1bf61b1
2 parents d6cda08 + 0b5b357
commit 1bf61b1
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Showing 2 changed files with 37 additions and 9 deletions.
diff --git a/tp/cli/cli.py b/tp/cli/cli.py
@@ -1595,11 +1595,23 @@ def converge_phonons(band_yaml, bandmin, bandmax, colour, alpha, linestyle,
         dosax = ax[1]
         ax = ax[0]
 
-    tp.plot.phonons.add_multi(ax, data, colour=colour, linestyle=linestyle,
-                              marker=marker, label=label, bandmin=bandmin,
-                              bandmax=bandmax, alpha=alpha,
-                              xmarkkwargs={'color':     xmarkcolour,
-                                           'linestyle': xmarklinestyle})
+    if len(band_yaml) == 1:
+        try:
+            colour = mpl.cm.get_cmap(colour)([0])
+        except ValueError:
+            pass
+        tp.plot.phonons.add_dispersion(ax, data[0], colour=colour,
+                                       linestyle=linestyle[0], marker=marker[0],
+                                       label=label, bandmin=bandmin,
+                                       bandmax=bandmax, alpha=alpha,
+                                       xmarkkwargs={'color':     xmarkcolour,
+                                                 'linestyle': xmarklinestyle})
+    else:
+        tp.plot.phonons.add_multi(ax, data, colour=colour, linestyle=linestyle,
+                                  marker=marker, label=label, bandmin=bandmin,
+                                  bandmax=bandmax, alpha=alpha,
+                                  xmarkkwargs={'color':     xmarkcolour,
+                                               'linestyle': xmarklinestyle})
     if dos is not None:
         dosdata = tp.data.load.phonopy_dos(dos, poscar, atoms)
         tp.plot.frequency.add_dos(dosax, dosdata, projected=projected,

diff --git a/tp/plot/phonons.py b/tp/plot/phonons.py
@@ -186,9 +186,17 @@ def add_dispersion(ax, data, sdata=None, bandmin=None, bandmax=None, main=True,
 
     # plotting
 
+    # avoid connecting bands at disconnected q-points
+    split_indices = [0, *np.where(np.diff(x) == 0)[0] + 1, len(x)]
     for n in range(len(f[0])):
-        ax.plot(x, f[:,n], color=colour[n], linestyle=linestyle[n],
-                marker=marker[n], label=label[n], **kwargs)
+        for i in range(len(split_indices)-1):
+            starting_index = split_indices[i]
+            ending_index = split_indices[i+1]
+            x_i = x[starting_index:ending_index]
+            f_ni = f[starting_index:ending_index, n]
+            label_ni = label[n] if i == 0 else None
+            ax.plot(x_i, f_ni, color=colour[n], linestyle=linestyle[n],
+                    label=label_ni, marker=marker[n], **kwargs)
 
     # axes formatting
 
@@ -577,13 +585,21 @@ def add_alt_dispersion(ax, data, pdata, quantity, bandmin=None, bandmax=None,
 
     # plotting
 
+    # avoid connecting bands at disconnected q-points
+    split_indices = [0, *np.where(np.diff(x2) == 0)[0] + 1, len(x2)]
     for n in range(len(y2[0])):
         if scatter:
             ax.scatter(x2, y2[:,n], color=colour[n], linestyle=linestyle[n],
                        label=label[n], marker=marker[n], **kwargs)
         else:
-            ax.plot(x2, y2[:,n], color=colour[n], linestyle=linestyle[n],
-                    label=label[n], marker=marker[n], **kwargs)
+            for i in range(len(split_indices)-1):
+                starting_index = split_indices[i]
+                ending_index = split_indices[i+1]
+                x2_i = x2[starting_index:ending_index]
+                y2_ni = y2[starting_index:ending_index, n]
+                label_ni = label[n] if i == 0 else None
+                ax.plot(x2_i, y2_ni, color=colour[n], linestyle=linestyle[n],
+                        label=label_ni, marker=marker[n], **kwargs)
 
     # axes formatting