VASP Parser Error — electronicparsers

NOMAD and FAIRmat
1

Hi NOMAD Team,

I am trying to upload my VASP calculations to NOMAD. Most of them were done successfully, while several files encountered parsing errors as follows:

Traceback (most recent call last):
  File "/opt/venv/lib/python3.12/site-packages/nomad/processing/data.py", line 1577, in parsing
    parser.parse(
  File "/opt/venv/lib/python3.12/site-packages/nomad/parsing/parser.py", line 483, in parse
    self.mainfile_parser.parse(mainfile, archive, logger)
  File "/opt/venv/lib/python3.12/site-packages/electronicparsers/vasp/parser.py", line 2429, in parse
    self.parse_configurations()
  File "/opt/venv/lib/python3.12/site-packages/electronicparsers/vasp/parser.py", line 2269, in parse_configurations
    time = self.parser.get_time_calc(n)[-1]
           ~~~~~~~~~~~~~~~~~~~~~~~~~~~~^^^^
TypeError: 'float' object is not subscriptable

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "/opt/venv/lib/python3.12/site-packages/nomad/workflows/activities.py", line 66, in process_entry_activity
    entry._process_entry_local()
  File "/opt/venv/lib/python3.12/site-packages/nomad/processing/data.py", line 1420, in _process_entry_local
    self.parsing()
  File "/opt/venv/lib/python3.12/site-packages/nomad/processing/data.py", line 1585, in parsing
    raise ProcessFailure(
nomad.processing.base.ProcessFailure: parser failed with exception

Some other calculations used a similar setting have been parsed correctly. In addition, these calculations were completed, and I could find the result analysis in their Entry DATA, even though the Entry failed.

Could you please help me fix this error or give me any suggestions? Let me know if you need my vasprun.xml file.

Thanks,
Junchi

2

Dear Junchi, I already tracked down the broken code. Opened an issue and will try to put in a fix asap. Pls share a sample submission (or an entry ID when published) so I can verify the fix.

3

Thanks, Nathan. I have uploaded a VASP calculation example to your Harden Time Extraction issue page. Please let me know if you need any additional information from me.