CP2K parser failure

There currently is a published upload https://nomad-lab.eu/prod/v1/gui/upload/id/Dkal0CV1QwSET0ndy4WS_w with CP2K entries that failed processing.

There are two separate issues.

  1. A parser problem
  2. The processing does not even produce an archive and the logs entries should also look different. At least the entry page should not fail it that way. #1920 (closed)

This issue is about problem 1.

Here is the stack trace from the logs:

Traceback (most recent call last):
  File "/usr/local/lib/python3.9/site-packages/nomad/processing/data.py", line 1484, in parsing
    parser.parse(
  File "/usr/local/lib/python3.9/site-packages/nomad/parsing/parser.py", line 460, in parse
    self.mainfile_parser.parse(mainfile, archive, logger)
  File "/usr/local/lib/python3.9/site-packages/electronicparsers/cp2k/parser.py", line 1806, in parse
    self.parse_method_quickstep()
  File "/usr/local/lib/python3.9/site-packages/electronicparsers/cp2k/parser.py", line 1597, in parse_method_quickstep
    basis_set=self._parse_basis_set(),
  File "/usr/local/lib/python3.9/site-packages/electronicparsers/cp2k/parser.py", line 1569, in _parse_basis_set
    ac.atom_number = self.get_atomic_number(atom.kind_label)
  File "/usr/local/lib/python3.9/site-packages/electronicparsers/cp2k/parser.py", line 847, in get_atomic_number
    atomic_numbers = self.out_parser.get(
AttributeError: 'NoneType' object has no attribute 'atomic_numbers'
Edited Mar 05, 2024 by Markus Scheidgen
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