Adding band structure parser for cp2k version 8.1.

aiida_cp2k/utils/parser.py

@@ -42,6 +42,9 @@ def parse_cp2k_output_advanced(fstring): # pylint: disable=too-many-locals, too
  bohr2ang = 0.529177208590000
 
  for i_line, line in enumerate(lines):
+ if line.startswith(' CP2K| version string:'):
+ cp2k_version = float(line.split()[5])
+ result_dict['cp2k_version'] = cp2k_version
  if line.startswith(' ENERGY| '):
  energy = float(line.split()[8])
  result_dict['energy'] = energy
@@ -58,7 +61,7 @@ def parse_cp2k_output_advanced(fstring): # pylint: disable=too-many-locals, too
  if "ABORT" in line:
  result_dict["aborted"] = True
  if "KPOINTS| Band Structure Calculation" in line:
- kpoints, labels, bands = _parse_bands(lines, i_line)
+ kpoints, labels, bands = _parse_bands(lines, i_line, cp2k_version)
  result_dict["kpoint_data"] = {
  "kpoints": kpoints,
  "labels": labels,
@@ -282,8 +285,34 @@ def parse_cp2k_output_advanced(fstring): # pylint: disable=too-many-locals, too
  return result_dict
 
 
-def _parse_bands(lines, n_start):
- """Parse band structure from cp2k output"""
+def _parse_one_band_before_81(lines, line_n):
+ """Parse bands in the output of CP2K <8.1"""
+
+ splitted = lines[line_n].split()
+ spin = int(splitted[3])
+ kpoint = tuple(float(p) for p in splitted[-3:])
+ nlines = int(math.ceil(int(lines[line_n + 1]) / 4))
+ bands = [float(v) for v in " ".join(lines[line_n + 2:line_n + 2 + nlines]).split()]
+ return spin, kpoint, bands
+
+
+def _parse_one_band_after_81(lines, line_n):
+ """Parse bands in the output of CP2K >=8.1"""
+
+ splitted = lines[line_n].split()
+ spin = int(splitted[4][:-1])
+ kpoint = tuple(float(p) for p in splitted[-4:-1])
+ bands = []
+ for line in lines[line_n + 2:]:
+ try:
+ bands.append(float(line.split()[1]))
+ except ValueError:
+ break
+ return spin, kpoint, bands
+
+
+def _parse_bands(lines, n_start, cp2k_version):
+ """Parse band structure from cp2k output."""
 
  import numpy as np
 
@@ -292,31 +321,33 @@ def _parse_bands(lines, n_start):
  bands_s1 = []
  bands_s2 = []
  known_kpoints = {}
- pattern = re.compile(".*?Nr.*?Spin.*?K-Point.*?", re.DOTALL)
+
+ if cp2k_version < 8.1:
+ parse_one_band = _parse_one_band_before_81
+ pattern = re.compile(".*?Nr.*?Spin.*?K-Point.*?", re.DOTALL)
+ else:
+ parse_one_band = _parse_one_band_after_81
+ pattern = re.compile(".*?Point.*?Spin.*?", re.DOTALL)
 
  selected_lines = lines[n_start:]
- for current_line, line in enumerate(selected_lines):
- splitted = line.split()
- if "KPOINTS| Special K-Point" in line:
+ for line_n, line in enumerate(selected_lines):
+ if "KPOINTS| Special" in line:
+  splitted = line.split()
  kpoint = tuple(float(p) for p in splitted[-3:])
- if " ".join(splitted[-5:-3]) != "not specified":
+ if splitted[-5:-3] != ["not", "specified"]:
  label = splitted[-4]
  known_kpoints[kpoint] = label
+
  elif pattern.match(line):
- spin = int(splitted[3])
- kpoint = tuple(float(p) for p in splitted[-3:])
- kpoint_n_lines = int(math.ceil(int(selected_lines[current_line + 1]) / 4))
- band = [
- float(v) for v in " ".join(selected_lines[current_line + 2:current_line + 2 + kpoint_n_lines]).split()
- ]
+ spin, kpoint, bands = parse_one_band(selected_lines, line_n)
 
  if spin == 1:
  if kpoint in known_kpoints:
  labels.append((len(kpoints), known_kpoints[kpoint]))
  kpoints.append(kpoint)
- bands_s1.append(band)
+ bands_s1.append(bands)
  elif spin == 2:
- bands_s2.append(band)
+ bands_s2.append(bands)
 
  if bands_s2:
  bands = [bands_s1, bands_s2]