PwParser: add support for output format of pw.x v6.6

aiida_quantumespresso/parsers/parse_raw/pw.py

@@ -655,7 +655,21 @@ def parse_stdout(stdout, input_parameters, parser_options=None, parsed_xml=None)
  try:
 
  En = float(line.split('=')[1].split('Ry')[0]) * ry_to_ev
- E_acc = float(data_step[count + 2].split('<')[1].split('Ry')[0]) * ry_to_ev
+
+ # Up till v6.5, the line after total energy would be the Harris-Foulkes estimate, followed by the
+ # estimated SCF accuracy. However, pw.x v6.6 removed the HF estimate line.
+ marker = 'estimated scf accuracy'
+ for i in range(5):
+ subline = data_step[count + i]
+ if marker in subline:
+ try:
+ E_acc = float(subline.split('<')[1].split('Ry')[0]) * ry_to_ev
+ except Exception:
+ pass
+ else:
+ break
+ else:
+ raise KeyError('could not find and parse the line with `{}`'.format(marker))
 
  for key, value in [['energy', En], ['energy_accuracy', E_acc]]:
  trajectory_data.setdefault(key, []).append(value)
@@ -716,7 +730,10 @@ def parse_stdout(stdout, input_parameters, parser_options=None, parsed_xml=None)
  trajectory_data.setdefault('energy_vdw', []).append(value)
  break
  parsed_data['energy_vdw' + units_suffix] = default_energy_units
- except Exception:
+ except Exception as exception:
+ import traceback
+ traceback.print_exc()
+ print(exception)
  logs.warning.append('Error while parsing for energy terms.')
 
  elif 'the Fermi energy is' in line: