ASAP parser issue
We have an upload with 30000 ASAP entries that almost all fail with this exception:
entry-id: qF86c_DebldhXYGZSi-n6PX5FMyu upload-id: tpJIM5uGQ0O1PxurUdoh4w
Traceback (most recent call last):
File "/usr/local/lib/python3.9/site-packages/nomad/processing/data.py", line 1500, in parsing
parser.parse(
File "/usr/local/lib/python3.9/site-packages/nomad/parsing/parser.py", line 463, in parse
self.mainfile_parser.parse(mainfile, archive, logger)
File "/usr/local/lib/python3.9/site-packages/atomisticparsers/utils/parsers.py", line 121, in parse
super().parse(*args, **kwargs)
File "/usr/local/lib/python3.9/site-packages/nomad/parsing/file_parser/file_parser.py", line 289, in parse
self.write_to_archive()
File "/usr/local/lib/python3.9/site-packages/atomisticparsers/asap/parser.py", line 183, in write_to_archive
if (total_energy := traj.get_total_energy()) is not None:
File "/usr/local/lib/python3.9/site-packages/ase/atoms.py", line 736, in get_total_energy
return self.get_potential_energy() + self.get_kinetic_energy()
File "/usr/local/lib/python3.9/site-packages/ase/atoms.py", line 695, in get_potential_energy
raise RuntimeError('Atoms object has no calculator.')
RuntimeError: Atoms object has no calculator.