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".