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  • #475
Closed
Open
Issue created Jan 20, 2021 by Markus Scheidgen@mscheidgOwner

Exception in new exciting parser, cannot get system data

This happens to a large amount of exciting calculations (>4000). It's probably due to a specific exciting version.

One example calc_id=9Y-5JMQpBip1lF5IrAd78XpxA6DU:

Trace:

Traceback (most recent call last):
  File "/app/nomad/processing/data.py", line 437, in parsing
    self._parser_results, logger=logger)
  File "/usr/local/lib/python3.7/site-packages/excitingparser/exciting_parser.py", line 2126, in parse
    self.parse_configurations()
  File "/usr/local/lib/python3.7/site-packages/excitingparser/exciting_parser.py", line 2051, in parse_configurations
    sec_scc = parse_configuration(self.info_parser.get('groundstate'))
  File "/usr/local/lib/python3.7/site-packages/excitingparser/exciting_parser.py", line 2042, in parse_configuration
    sec_system = self.parse_system(section)
  File "/usr/local/lib/python3.7/site-packages/excitingparser/exciting_parser.py", line 1955, in parse_system
    positions = self.info_parser.get_atom_positions(section)
  File "/usr/local/lib/python3.7/site-packages/excitingparser/exciting_parser.py", line 966, in get_atom_positions
    positions = np.dot(positions, cell.magnitude)
  File "<__array_function__ internals>", line 6, in dot
TypeError: Cannot cast array data from dtype('float64') to dtype('<U32') according to the rule 'safe'
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