Open danielhollas opened 1 year ago
To reproduce, create a CH4 molecule and try to select atoms 1..7
1..7
Example: I submitted a band structure calculation for Silica.
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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.
This is still a problem in AWB 2.0.0
Automated report
To reproduce, create a CH4 molecule and try to select atoms
1..7
Additional comments (optional):
Example: I submitted a band structure calculation for Silica.
Attachments
Traceback
```python-traceback /opt/conda/lib/python3.9/site-packages/ipywidgets/widgets/widget.py in notify_change(self, change) 684 # Send new state to front-end 685 self.send_state(key=name) --> 686 super(Widget, self).notify_change(change) 687 688 def __repr__(self): /opt/conda/lib/python3.9/site-packages/traitlets/traitlets.py in notify_change(self, change) 1384 def notify_change(self, change): 1385 """Notify observers of a change event""" -> 1386 return self._notify_observers(change) 1387 1388 def _notify_observers(self, event): /opt/conda/lib/python3.9/site-packages/traitlets/traitlets.py in _notify_observers(self, event) 1429 c = getattr(self, c.name) 1430 -> 1431 c(event) 1432 1433 def _add_notifiers(self, handler, name, type): ~/.local/lib/python3.9/site-packages/aiidalab_widgets_base/viewers.py in _observe_displayed_selection_2(self, _) 1087 @observe("displayed_selection") 1088 def _observe_displayed_selection_2(self, _=None): -> 1089 self.selection_info.value = self.create_selection_info() 1090 1091 ~/.local/lib/python3.9/site-packages/aiidalab_widgets_base/viewers.py in create_selection_info(self) 1018 geom_center = print_pos( 1019 np.average( -> 1020 self.displayed_structure[self.displayed_selection].get_positions(), 1021 axis=0, 1022 ) ~/.local/lib/python3.9/site-packages/ase/atoms.py in __getitem__(self, i) 1122 atoms.arrays = {} 1123 for name, a in self.arrays.items(): -> 1124 atoms.arrays[name] = a[i].copy() 1125 1126 atoms.constraints = conadd IndexError: index 5 is out of bounds for axis 0 with size 5 ```Environment fingerprint
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.