Release new version

CHANGELOG.rst

@@ -4,7 +4,11 @@ Change Log
 v2.3.6
 ------
 
-Fix superscript in ``sumo-optplot``
+
+Bugfixes:
+
+- Allow "BREAK" keyword in CASTEP band paths - and ignore it. (@azanre, #201)
+- Fix superscript in ``sumo-optplot`` (@utf,  #203)
 
 v2.3.5
 ------

README.rst

@@ -2,7 +2,7 @@ Sumo
 ====
 
 
-.. image:: https://img.shields.io/github/workflow/status/smtg-ucl/sumo/Run%20tests
+.. image:: https://img.shields.io/github/actions/workflow/status/smtg-ucl/sumo/tests.yml?branch=master
     :target: https://github.com/SMTG-UCL/sumo/actions?query=workflow%3A%22Run+tests%22
     :alt: Build Status
 

sumo/io/castep.py

@@ -486,12 +486,14 @@ def labels_from_cell(cell_file, phonon=False):
 
         line = f.readline()  # Skip past block start line
         while blockend.match(line.lower()) is None:
-            kpt = tuple(map(float, line.split()[:3]))
-            if len(line.split()) > 3:
-                label = line.split()[-1]
-                if label.lower() in ("g", "gamma"):
-                    label = r"\Gamma"
-                labels[label] = kpt
+            # Do not parse break lines
+            if 'break' not in line.lower():
+                kpt = tuple(map(float, line.split()[:3]))
+                if len(line.split()) > 3:
+                    label = line.split()[-1]
+                    if label.lower() in ("g", "gamma"):
+                        label = r"\Gamma"
+                    labels[label] = kpt
             line = f.readline()
             if line == "":
                 logging.error("Could not find end of k-point block in cell file.")

sumo/plotting/__init__.py

@@ -169,7 +169,7 @@ def power_tick(val, pos, times_sign=r"\times"):
     coeff = val / 10**exponent
     prec = 0 if coeff % 1 == 0 else 1
 
-    return rf"$\mathregular{{{coeff:.{prec}f} {times_sign} 10^{exponent:2d}}}$"
+    return rf"${coeff:.{prec}f}\mathrm{{{times_sign}}}10^{{{exponent:2d}}}$"
 
 
 def colorline(

sumo/plotting/optics_plotter.py

@@ -243,12 +243,8 @@ def get_plot(
 
             if spectrum_key == "absorption":
                 font = findfont(FontProperties(family=["sans-serif"]))
-                if "Whitney" in font:
-                    times_sign = "x"
-                else:
-                    times_sign = r"\times"
                 ax.yaxis.set_major_formatter(
-                    FuncFormatter(curry_power_tick(times_sign=times_sign))
+                    FuncFormatter(curry_power_tick(times_sign=r"\times"))
                 )
 
             ax.yaxis.set_major_locator(MaxNLocator(5))

tests/data/Pt/Pt.cell

@@ -0,0 +1,27 @@
+%BLOCK LATTICE_CART
+ang    # angstrom units
+   1.961550000000000   1.961550000000000   0.000000000000000
+   1.961550000000000   0.000000000000000   1.961550000000000
+   0.000000000000000   1.961550000000000   1.961550000000000
+%ENDBLOCK LATTICE_CART
+
+%BLOCK POSITIONS_FRAC
+Pt   0.000000000000000   0.000000000000000   0.000000000000000 
+%ENDBLOCK POSITIONS_FRAC
+
+SYMMETRY_GENERATE
+
+KPOINT_MP_SPACING: 0.04
+SPECTRAL_KPOINT_PATH_SPACING : 0.04 
+
+%BLOCK SPECTRAL_KPOINT_PATH
+0 0 0 ! \Gamma
+0.5 0 0.5 ! X
+0.625 0.25 0.625 ! U
+BREAK
+0.375 0.375 0.75 ! K
+0 0 0 ! \Gamma
+0.5 0.5 0.5 ! L
+0.5 0.25 0.75 ! W
+0.5 0 0.5 ! X
+%ENDBLOCK SPECTRAL_KPOINT_PATH

tests/tests_io/test_castep.py

@@ -241,6 +241,26 @@ def test_castep_bands_read_header(self):
         self.assertEqual(header, ref_header)
 
 
+class BandStructureTestCasePathBreak(unittest.TestCase):
+    def setUp(self):
+        self.pt_cell = resource_filename(
+            __name__, path_join("..", "data", "Pt", "Pt.cell")
+        )
+        self.ref_labels = {
+            r"\Gamma": (0.0, 0.0, 0.0),
+            "X": (0.5, 0.0, 0.5),
+            "U": (0.625, 0.25, 0.625),
+            "K": (0.375, 0.375, 0.75),
+            "L": (0.5, 0.5, 0.5),
+            "W": (0.5, 0.25, 0.75)
+        }
+
+    def test_castep_parse_break_in_k_path(self):
+        labels = labels_from_cell(self.pt_cell)
+        print(labels)
+        self.assertEqual(labels, self.ref_labels)
+
+
 # To generate reference file::
 #
 #   sumo-phonon-bandplot -f zns.phonon --units cm-1 --to-json zns_phonon.json