aiidalab / aiidalab/aiidalab-qe
Bug report: Application crashed with IndexError
- Dominant language
- Python
- Stars
- 33
- Forks
- 25
- Avg merge
- 6h 7m
- Merged PRs (30d)
- 8
Description
## 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
~/.local/lib/python3.9/site-packages/aiidalab_qe/app/submission/model.py in _create_builder(self, parameters)
215
216 def _create_builder(self, parameters) -> ProcessBuilderNamespace:
--> 217 builder = QeAppWorkChain.get_builder_from_protocol(
218 structure=self.input_structure,
219 # Use shallow copy to avoid parameter mutation by the workflow
~/.local/lib/python3.9/site-packages/aiidalab_qe/workflows/__init__.py in get_builder_from_protocol(cls, structure, parameters, **kwargs)
186 for name, entry_point in plugin_entries.items():
187 if name in properties:
--> 188 plugin_builder = entry_point["get_builder"](
189 codes[name]["codes"],
190 builder.structure,
~/.local/lib/python3.9/site-packages/aiida_qe_xspec/gui/xas/workchain.py in get_builder(codes, structure, parameters, **kwargs)
104 overrides['core']['scf']['pw']['parameters']['SYSTEM']['vdw_corr'] = 'none'
105
--> 106 builder = XspectraCrystalWorkChain.get_builder_from_protocol(
107 pw_code=pw_code,
108 xs_code=xs_code,
~/.local/lib/python3.9/site-packages/aiida_qe_xspec/workflows/xspectra/crystal.py in get_builder_from_protocol(cls, pw_code, xs_code, structure, pseudos, upf2plotcore_code, core_wfc_data, core_hole_treatments, protocol, overrides, elements_list, options, **kwargs)
313 core = XspectraCoreWorkChain.get_builder_from_protocol(
314 *xs_args,
--> 315 core_wfc_data=core_wfc_data[[k for k in core_wfc_data.keys()][0]],
316 overrides=inputs.get('core', None),
317 options=options,
IndexError: list 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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