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.
- A parser problem
- 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'