aiidalab / aiidalab/aiidalab-qe
Bug report: Application crashed with IndexError
- 主要言語
- Python
- スター
- 33
- フォーク
- 25
- 平均マージ
- 6時間 7分
- マージ済み PR(30日)
- 8
説明
## Automated report
_This issue was created with the app's automated bug reporting feature.
Attached to this issue is the full traceback as well as an environment
fingerprint that contains information about the operating system as well as all
installed libraries._
## Additional comments (optional):
_Example: I submitted a band structure calculation for Silica._
## Attachments
Traceback
```python-traceback
/opt/conda/lib/python3.9/site-packages/aiida/engine/processes/functions.py in execute(self)
553 def execute(self) -> dict[str, t.Any] | None:
554 """Execute the process."""
--> 555 result = super().execute()
556
557 # FunctionProcesses can return a single value as output, and not a dictionary, so we should also return that
/opt/conda/lib/python3.9/site-packages/plumpy/processes.py in func_wrapper(self, *args, **kwargs)
84 if self._closed:
85 raise exceptions.ClosedError('Process is closed')
---> 86 return func(self, *args, **kwargs)
87
88 return func_wrapper
/opt/conda/lib/python3.9/site-packages/plumpy/processes.py in execute(self)
1195 self.loop.run_until_complete(self.step_until_terminated())
1196
-> 1197 return self.future().result()
1198
1199 @ensure_not_closed
/opt/conda/lib/python3.9/site-packages/plumpy/process_states.py in execute(self)
226 try:
227 self._running = True
--> 228 result = self.run_fn(*self.args, **self.kwargs)
229 finally:
230 self._running = False
/opt/conda/lib/python3.9/site-packages/aiida/engine/processes/functions.py in run(self)
601 kwargs.update(**inputs)
602
--> 603 result = self._func(*args, **kwargs)
604
605 if result is None or isinstance(result, ExitCode): # type: ignore[redundant-expr]
~/.local/lib/python3.9/site-packages/aiida_vibroscopy/calculations/spectra_utils.py in get_supercells_for_hubbard(preprocess_data, ref_structure)
524 translation = [[0., 0., 0.] for _ in ref_structure.sites]
525
--> 526 translation[displacement[0]] = displacement[1:4]
527 ase = ref_structure.get_ase().copy()
528 ase.translate(translation)
IndexError: list assignment index out of range
```
Environment fingerprint
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**By submitting this issue I confirm that I am aware that this information can
potentially be used to determine what kind of calculation was performed at the
time of error.**
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