utils/parser/bands: avoid duplicated KPs (#148)

aiidateam · Sep 21, 2021 · 2e5a57f · 2e5a57f
1 parent fffbc32
commit 2e5a57f
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Showing 2 changed files with 11 additions and 6 deletions.
diff --git a/aiida_cp2k/utils/parser.py b/aiida_cp2k/utils/parser.py
@@ -324,11 +324,11 @@ def _parse_bands(lines, n_start, cp2k_version):
 
     if cp2k_version < 8.1:
         parse_one_kpoint = _parse_kpoint_cp2k_lower_81
-        pattern = re.compile(".*?Nr.*?Spin.*?K-Point.*?", re.DOTALL)
+        pattern = re.compile(r".*?Nr.*?Spin.*?K-Point.*?", re.DOTALL)
         unspecified = ["not", "specified"]
     else:
         parse_one_kpoint = _parse_bands_cp2k_greater_81
-        pattern = re.compile(".*?Point.*?Spin.*?", re.DOTALL)
+        pattern = re.compile(r".*?Point.*?Spin.*?", re.DOTALL)
         unspecified = ["not", "specifi"]
 
     selected_lines = lines[n_start:]
@@ -343,6 +343,13 @@ def _parse_bands(lines, n_start, cp2k_version):
         elif pattern.match(line):
             spin, kpoint, bands = parse_one_kpoint(selected_lines, line_n)
 
+            # When doing a path Γ-X-K, CP2K does Γ-X, X-K and we would
+            # end up with repeated points in the path. If we already have
+            # kpoints in the the list and we got exactly the same KP again,
+            # skip adding the kpoint, the label and the bands.
+            if kpoints and (kpoints[-1] == kpoint):
+                continue
+
             if spin == 1:
                 if kpoint in known_kpoints:
                     labels.append((len(kpoints), known_kpoints[kpoint]))

diff --git a/test/test_parser.py b/test/test_parser.py
@@ -21,8 +21,7 @@ def test_bands_parser_51():
             if "KPOINTS| Band Structure Calculation" in line:
                 kpoints, labels, bands = _parse_bands(lines, i_line, 5.1)
         assert (kpoints[4] == [0.2, 0., 0.2]).all()
-        assert labels == [(0, 'GAMMA'), (10, 'X'), (11, 'X'), (21, 'U'), (22, 'K'), (32, 'GAMMA'), (33, 'GAMMA'),
-                          (43, 'L'), (44, 'L'), (54, 'W'), (55, 'W'), (65, 'X')]
+        assert labels == [(0, 'GAMMA'), (10, 'X'), (20, 'U'), (21, 'K'), (31, 'GAMMA'), (41, 'L'), (51, 'W'), (61, 'X')]
         assert (bands[0] == [-6.84282475, 5.23143741, 5.23143741, 5.23143741, 7.89232311]).all()
 
 
@@ -35,8 +34,7 @@ def test_bands_parser_81():
             if "KPOINTS| Band Structure Calculation" in line:
                 kpoints, labels, bands = _parse_bands(lines, i_line, 8.1)
         assert (kpoints[4] == [0.2, 0., 0.2]).all()
-        assert labels == [(0, 'GAMMA'), (10, 'X'), (11, 'X'), (21, 'U'), (22, 'K'), (32, 'GAMMA'), (33, 'GAMMA'),
-                          (43, 'L'), (44, 'L'), (54, 'W'), (55, 'W'), (65, 'X')]
+        assert labels == [(0, 'GAMMA'), (10, 'X'), (20, 'U'), (21, 'K'), (31, 'GAMMA'), (41, 'L'), (51, 'W'), (61, 'X')]
         assert (bands[0] == [-6.84282475, 5.23143741, 5.23143741, 5.23143741, 7.89232311]).all()