ELK parser fail

Dear community,
I want to upload ELK calculations. Unfortunately, the parsers fails to process the INFO.OUT files.

I provided an example INFO.OUT (INFO.OUT - LUH-Cloud Seafile) and pasted the corresponding NOMAD error logs below.

Any help is appreciated!

DEBUG: electronicparsers:elk_parser_entry_point | Executing celery task
“root”:{
“event”:
string"Executing celery task"
“proc”:
string"Entry"
“process”:
string"_process_entry"
“process_worker_id”:
string"1EMHllDnSH2Mjcb8M9xnPg"
“parser”:
string"electronicparsers:elk_parser_entry_point"
“logger”:
string"nomad.processing"
“timestamp”:
string"2025-09-26 12:58.25"
“level”:
string"DEBUG"
}

ERROR: electronicparsers:elk_parser_entry_point | process failed
“root”:{
“errors”:string"parser failed with exception"
“event”:string"process failed"
“proc”:string"Entry"
“process”:string"_process_entry"
“process_worker_id”:string"1EMHllDnSH2Mjcb8M9xnPg"
“parser”:string"electronicparsers:elk_parser_entry_point"
“error”:string"‘NoneType’ object cannot be interpreted as an integer"
“step”:string"electronicparsers:elk_parser_entry_point"
“logger”:string"nomad.processing"
“exception”:
string"Traceback (most recent call last): File “/opt/venv/lib/python3.12/site-packages/nomad/processing/data.py”, line 1560, in parsing parser.parse( File “/opt/venv/lib/python3.12/site-packages/nomad/parsing/parser.py”, line 475, in parse self.mainfile_parser.parse(mainfile, archive, logger) File “/opt/venv/lib/python3.12/site-packages/electronicparsers/elk/parser.py”, line 474, in parse eigs_occs = np.reshape( ^^^^^^^^^^^ File “/opt/venv/lib/python3.12/site-packages/numpy/core/fromnumeric.py”, line 285, in reshape return _wrapfunc(a, ‘reshape’, newshape, order=order) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File “/opt/venv/lib/python3.12/site-packages/numpy/core/fromnumeric.py”, line 56, in _wrapfunc return _wrapit(obj, method, *args, **kwds) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File “/opt/venv/lib/python3.12/site-packages/numpy/core/fromnumeric.py”, line 45, in _wrapit result = getattr(asarray(obj), method)(*args, **kwds) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ TypeError: ‘NoneType’ object cannot be interpreted as an integer"
“timestamp”:string"2025-09-26 12:58.26"
“level”:string"ERROR"
}
Traceback (most recent call last):
File “/opt/venv/lib/python3.12/site-packages/nomad/processing/data.py”, line 1560, in parsing
parser.parse(
File “/opt/venv/lib/python3.12/site-packages/nomad/parsing/parser.py”, line 475, in parse
self.mainfile_parser.parse(mainfile, archive, logger)
File “/opt/venv/lib/python3.12/site-packages/electronicparsers/elk/parser.py”, line 474, in parse
eigs_occs = np.reshape(
^^^^^^^^^^^
File “/opt/venv/lib/python3.12/site-packages/numpy/core/fromnumeric.py”, line 285, in reshape
return _wrapfunc(a, ‘reshape’, newshape, order=order)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/opt/venv/lib/python3.12/site-packages/numpy/core/fromnumeric.py”, line 56, in _wrapfunc
return _wrapit(obj, method, *args, **kwds)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/opt/venv/lib/python3.12/site-packages/numpy/core/fromnumeric.py”, line 45, in _wrapit
result = getattr(asarray(obj), method)(*args, **kwds)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
TypeError: ‘NoneType’ object cannot be interpreted as an integer

ERROR: undefined | processing error
“root”:{
“event”:string"processing error"
“level”:string"ERROR"
“timestamp”:string"2025-09-26T12:58:26.022000+00:00"
“processing_errors”:[0 : string"process failed"]
}

Dear @MTreger, I looked into your bug report. Thank you for supplying an output file, this greatly helped reproducibility and lookup!

The issue appears to be that the legacy ELK parser expects the eigenvalues to always be given, whereas your file only contains their sum. I’ll add a check that simply jumps this step when such data is not present. Where did you want to upload this calculation, on an Oasis or the central NOMAD webpage.

Kind regards,
Nathan Daelman
Electronic Structure Theory Expert
FAIRmat - Area C1

You can follow the progress in this pull request.

Dear Nathan,
thank you for your fast response!

I want to upload my data on the central NOMAD webpage.

Best,
Marvin

Is there a timeline when this fix will be available at the NOMAD webpage? Currently, the processing still fails.