Application Crashed: Summary Report fails for 2D and 1D structures

[AndresOrtegaGuerrero]

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 PDOS calculation with a 2D structure, and the app crashed due to the Summary

Attachments

Traceback

~/.local/lib/python3.9/site-packages/traitlets/traitlets.py in _notify_observers(self, event)
   1562                 c = getattr(self, c.name)
   1563 
-> 1564             c(event)
   1565 
   1566     def _add_notifiers(self, handler, name, type):

~/apps/quantum-espresso/src/aiidalab_qe/app/result/components/summary/summary.py in _on_process_change(self, _)
     16     def _on_process_change(self, _):
     17         if not self.has_settings_report:
---> 18             self._render_summary()
     19 
     20     def _on_monitor_counter_change(self, _):

~/apps/quantum-espresso/src/aiidalab_qe/app/result/components/summary/summary.py in _render_summary(self)
     32 
     33         settings_summary = ipw.HTML(
---> 34             value=self._model.generate_report_html(),
     35         )
     36         settings_summary.add_class("summary-panel")

~/apps/quantum-espresso/src/aiidalab_qe/app/result/components/summary/model.py in generate_report_html(self)
     81         )
     82         style = files(styles).joinpath("style.css").read_text()
---> 83         parameters = self._generate_report_parameters()
     84         report = {key: value for key, value in parameters.items() if value is not None}
     85 

~/apps/quantum-espresso/src/aiidalab_qe/app/result/components/summary/model.py in _generate_report_parameters(self)
    182             "num_atoms": len(initial_structure.sites),
    183             "space_group": "{} ({})".format(
--> 184                 *initial_structure.get_pymatgen().get_space_group_info()
    185             ),
    186             "cell_lengths": "{:.3f} {:.3f} {:.3f}".format(

AttributeError: 'Molecule' object has no attribute 'get_space_group_info'

Environment fingerprint

eNptV8uS47YO_ZUuZxup9LDd7d7lzu7WnapJOo9FKuWiKNhmmyLZJGW3JjX_HhCgbHXmLgWCIHAAHEB_ry7gg7Jm9Vz_uHJaxIP1
w-r575Xw8qQiyDh6WD3_udquOxVXP65Wf6HeFE_W7G9XV225K-sWT--iH-qHl89fHl5EfPjJ-Yfm8aFaP9ftc717-O3XTw9N1axX
39CUkGdxhEBPSgkhqE5D4abjACaieFWVVblG00KpXhQOH7ZuQnld1kt5gLG3JN6U1U38NgoTxwGC82g6na_Lx8X5RXXeBnm3WN-O
rsIYBX5X4UlTNotLt5Piav35oO01kE5719GiK0Abcr8um6V4OIhCBklXqqYt66pqF-f7N0gna5SXlVgvb74hLi4jUv_r4LtAljf3
V9UfIYZ9JwLMrgryCk9FiODJ7CMnUZigmlMcNJna8VtmYiOkmLPN1tqyaVgnmFr6ycU5DySM0VOsbcbwP6IDTU7UfK3DEnDWx1BG
4Q9KA91m5Q7EGNVh1MGObk3pw1vJ886e4URm1mXypRsHd6E4GNW62aH0k5An-GRN9FZzMlp6UyZ5tFYHstkQXBI8vqXYRKoTEh6O
FwpyTQ7Jk_A9obDJLiZJgFgYbByh1VfyAV_JhzAoc-C0JNxIaLX1YhAkWpdbEploR5-zx7hIi_Fgb6DoMRe1nKTOucrg9SpErToS
teVTkpjA_UngbFnLSoRRczvVjyQDDanFnIgnwoDjg0Eovb9gIL2I1nOeWH9MvackecgopmRpK88cMD91wEjuwG4YhsPINII3KxKc
6pp94VdPG4o8pY2_x0GYg1dgek2QVHcxIkymGUvVYwzqMJGjm7LdkswIsvaYPoZEL3wJu4J8VEOqN4StGCAKDDSpb8sntogxWnNQ
RzLJDys3WRfRVA_kdjNLo4dZ0rAkt1oB7xG9h37BK6_CC2lLqUUIifFuRTUfIHR4jXypljcOo5F3TBmiVwBngMuKHf-vMq_Y1Fx8
qXRfbcelUed3zkKDIpasco2dYfLKUKibXGNndVXBau6ldHODQi38OUeyo090VNoeJD3HIGl4Vz03T51YLaVC68ugcYxwqTNBansc
_ZgJpyGBDXCfHHUm0gHf7O3VFCoWuTz4oc94MLoXcYBcni1pR6dt7gXsBEJg6EevFyQ8IMLT3N-I5CPJPOAT2PsZ4ae5Kgc3cHPM
HhkRAxYO6bCKgZhmwDvTIEFqjvqi4Jr9TR1pTu0MOX0ibmAuZJczZ8ahYzbYcoSLYqvz-
LNjlHaA2ZvS2RCTKg_QnEOGwmGaYxSdZnZus9D0IuRZlrBwx6eqqthenSURQlz0933Y4hWuDqc0zjtuSQblizI8FBp6RjkeX9nC-
Zjoj0uHY5uXjF55rueWGJCSNzGv1llxPB6nxUh3eiaJ9IFZQ0AGFbnVWSNMRyNyxrOVPBDnrw4rl93lDH6ZPqnDL39kCiRPph6XB
iULZPWIwM6g1fksiiK4kzLvRUR2h3mstGTstrag_iZf0YjQnmZxLkUWY3EdwSyqkS18nl5-_l-
eFoTo5Lx9xUWsEE4tigbJh7P1NGeYBEWa8QWXfVPWC1WE67IgkCxM8WAqljDnAyR2nqeZ7rI8LwbrWxwkXRBp-
_HEwzHtXtjbIZP0wljAKWTUOJDBankNGwCw5vO2sji4CK9SbYfFmOWBhy7HubFutuyrFIPLwCddXJbmTp8j8yD6AfY-
EbanmNfrfPA24pt5vWs-yMgKrjJxMdb8Qba7p-1icngliUHanM0g1VyR3D5BevZvptoXkB7iCw5fnv1zAweAs5v5aEez7QN6zKUB
hkveQKosiKObA37c4EJArxp77YTWuPoNw4csJ4KDPo0ioQzw6pbJLu1gQSFTZ1lCOLgjU-6s9EKtwcOfb5Fg3-MQPpq88tQ3eXrI
4yAWzmk4gXYLyvuo0cNlcd58d57qMis0Of0fFV7Djc7_3_FbXJhvvzsOgGWH6x0Swm01rilhYRoOMn9v-XtOcfISS1JIRWPnCTFO
luMpVZzDpMioF3tAtAxc2pXTpxcqIpUHYkXed9CXPL83t-_iCl1I3Rpn4kvRxcmhr3vaQ-buW2fuiF9zrxL1JG3cMHACYsqjunVW
KjEkEsxvy2vptmzS7d8Frk_TYqxelI8jDh3qvQZ94w3zCiLsF38N6NeOxF3vFVZpgdsc1riffyDT2QmA6XvN7MnX9w7Rt72S96nG
QV7xx87m_w2u3_dBh7R1i0w2Seurov8mvJRe-fbtH277RSg=

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.

When working with an aiida StructrureData , the get_pymatgen() will fail for structures with pbc != (True,True,True)
Test with aiida AiiDA v2.5.1

[AndresOrtegaGuerrero]

A solution for this, is to use the code from aiidalab-widgets-base https://github.com/aiidalab/aiidalab-widgets-base/blob/7a93035d6a25990628d0c5477984fa4c044be8e2/aiidalab_widgets_base/viewers.py#L699

Using the ase structure and the spglib library

[AndresOrtegaGuerrero]

Similarly, there should be a test for molecules (they might fail too) to determine what to report for the space group. For molecules, it might be more appropriate to report the point group. However, since this might not be straightforward, we could omit the space group information for molecules, as done in AiiDAlab-widgets-base.

[edan-bainglass]

@AndresOrtegaGuerrero see how I'm handling it in #1055. Would this not work? What do you mean by "might not be straightforward"?