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Created by Markus Scheidgen@mscheidgOwner

CP2K Exceptions

These are the entries (not published):

https://nomad-lab.eu/prod/rae/gui/entry/id/sa6kfegYRumPwIR2ZEptlQ/x6ggFOMoG3EZUXlZgGvOyn7LlpSa/logs

https://nomad-lab.eu/prod/rae/gui/entry/id/sa6kfegYRumPwIR2ZEptlQ/14mjscjcq8Yy7N1c64neFlOV-uBV/logs

These are the exceptions:

Traceback (most recent call last):
  File "/app/nomad/processing/data.py", line 460, in parsing
    self._parser_results, logger=logger)
  File "/usr/local/lib/python3.7/site-packages/cp2kparser/cp2k_parser.py", line 1425, in parse
    self.parse_configurations_quickstep()
  File "/usr/local/lib/python3.7/site-packages/cp2kparser/cp2k_parser.py", line 1137, in parse_configurations_quickstep
    parse_calculations(md_steps)
  File "/usr/local/lib/python3.7/site-packages/cp2kparser/cp2k_parser.py", line 1113, in parse_calculations
    sec_system = self.parse_system(atomic_coord)
  File "/usr/local/lib/python3.7/site-packages/cp2kparser/cp2k_parser.py", line 1004, in parse_system
    lattice_vectors = self.get_lattice_vectors(trajectory._frame)
  File "/usr/local/lib/python3.7/site-packages/cp2kparser/cp2k_parser.py", line 852, in get_lattice_vectors
    cell.get('ABC').split(), dtype=float), units).to('angstrom').magnitude
ValueError: could not convert string to float: '${LBOX}'
Traceback (most recent call last):
  File "/app/nomad/processing/data.py", line 460, in parsing
    self._parser_results, logger=logger)
  File "/usr/local/lib/python3.7/site-packages/cp2kparser/cp2k_parser.py", line 1425, in parse
    self.parse_configurations_quickstep()
  File "/usr/local/lib/python3.7/site-packages/cp2kparser/cp2k_parser.py", line 1137, in parse_configurations_quickstep
    parse_calculations(md_steps)
  File "/usr/local/lib/python3.7/site-packages/cp2kparser/cp2k_parser.py", line 1107, in parse_calculations
    parse_md_step(calculation)
  File "/usr/local/lib/python3.7/site-packages/cp2kparser/cp2k_parser.py", line 1080, in parse_md_step
    val = val.to('joule').magnitude
AttributeError: 'numpy.ndarray' object has no attribute 'to'

There are other errors: "Error reading trajectory", "Error reading MD energies".