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When running tests via pytest or tox, I get:
FAILED tests/calculations/test_geomopt.py::test_run_opt - AssertionError: assert 'results_dict' in {'remote_folder': <RemoteData: uuid: a5fd0271-3769-4830-9e7b-b9bc4e35d9a3 ...
This may be due to changes to ase, or janus-core.
ase
janus-core
The text was updated successfully, but these errors were encountered:
I think this is a result of changes to vectors_only and fully_opt.
vectors_only
fully_opt
The error handling could definitely be improved. Running this in the tutorial notebook returns
from aiida.engine import run_get_node result, node = run_get_node(geomoptCalc, **inputs) print("CALCULATION FINISHED") 10/17/2024 12:33:47 PM <33562> aiida.parser.GeomOptParser: [ERROR] Found files '['_scheduler-stderr.txt', '_scheduler-stdout.txt', 'aiida-stdout.txt']', expected to find '{'aiida-stdout.txt', 'aiida.log'}' 10/17/2024 12:33:47 PM <33562> aiida.orm.nodes.process.calculation.calcjob.CalcJobNode: [WARNING] output parser returned exit code<305>: Some output files missing or cannot be read CALCULATION FINISHED
Sorry, something went wrong.
ElliottKasoar
Successfully merging a pull request may close this issue.
When running tests via pytest or tox, I get:
This may be due to changes to
ase
, orjanus-core
.The text was updated successfully, but these errors were encountered: