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Fix error for Jasmin's CHIKV-MacB XCA run #1323

Open phraenquex opened 7 months ago

phraenquex commented 7 months ago

Directory is; /dls/labxchem/data/lb32633/lb32633-6/processing/analysis/xchemalign/upload_1

Error is:

Traceback (most recent call last):
  File "/dls/science/groups/i04-1/software/xchem-align/scripts/align.py", line 56, in <module>
    main()
  File "/dls/science/groups/i04-1/software/xchem-align/scripts/align.py", line 43, in main
    a.run()
  File "/dls/science/groups/i04-1/software/xchem-align/src/xchemalign/aligner.py", line 232, in run
    new_meta = self._perform_alignments(input_meta)
  File "/dls/science/groups/i04-1/software/xchem-align/src/xchemalign/aligner.py", line 378, in _perform_alignments
    connected_components = _load_connected_components(fs_model.connected_components)
  File "/dls/science/groups/i04-1/software/xchem-align/env_xchem_align/lib/python3.10/site-packages/ligand_neighbourhood_alignment/cli.py", line 1535, in _load_connected_components
    neighbourhood = dt.Neighbourhood.from_dict(neighbourhood_info)
  File "/dls/science/groups/i04-1/software/xchem-align/env_xchem_align/lib/python3.10/site-packages/ligand_neighbourhood_alignment/dt.py", line 656, in from_dict
    _atoms = dic['atoms']
TypeError: list indices must be integers or slices, not str

Generate a meaningful error readout - or if difficult, create a new ticket. (Is this distinct from #1224?)

Waztom commented 7 months ago

Jasmin to re-run with latest version of XCA.

phraenquex commented 7 months ago

@phraenquex will retest once @ConorFWild confirms #1324.

tdudgeon commented 7 months ago

The /dls/science/groups/i04-1/software/xchem-align environment is updated so this can now be tested. But be aware that there is apparently still a problem with generating V2 data so you might want to hold off until that is resolved.

tdudgeon commented 7 months ago

Should not happen with latest code so moving to Dev Done