INFO: Reading configuration file /var/lib/material-modelling/data/FeOHCl_monoclinic_mindat.cif-EMT-stefanss-20261021-172804/config.toml.
INFO: Using material-modelling 26.10.19
INFO: Creating lattice/cell object from /var/lib/material-modelling/data/FeOHCl_monoclinic_mindat.cif-EMT-stefanss-20261021-172804/FeOHCl_monoclinic_mindat.cif [Wed Oct 21 17:28:05 2026]
Traceback (most recent call last):
  File "/usr/bin/material-modelling", line 4473, in <module>
    main()
    ~~~~^^
  File "/usr/bin/material-modelling", line 4470, in main
    run_workflow(settings,args)
    ~~~~~~~~~~~~^^^^^^^^^^^^^^^
  File "/usr/bin/material-modelling", line 4321, in run_workflow
    atoms, settings, properties, generated = set_atoms(settings['atoms'], settings)  # also stored as settings['Atoms']
                                             ~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/usr/bin/material-modelling", line 1402, in set_atoms
    atoms   = ase.io.read(filename)
  File "/usr/lib/python3/dist-packages/ase/io/formats.py", line 809, in read
    return next(_iread(filename, slice(index, None), format, io,
                       parallel=parallel, **kwargs))
  File "/usr/lib/python3/dist-packages/ase/parallel.py", line 302, in new_generator
    for result in generator(*args, **kwargs):
                  ~~~~~~~~~^^^^^^^^^^^^^^^^^
  File "/usr/lib/python3/dist-packages/ase/io/formats.py", line 875, in _iread
    for dct in io.read(fd, *args, **kwargs):
               ~~~~~~~^^^^^^^^^^^^^^^^^^^^^
  File "/usr/lib/python3/dist-packages/ase/io/formats.py", line 633, in wrap_read_function
    yield from read(filename, index, **kwargs)
               ~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/usr/lib/python3/dist-packages/ase/io/cif.py", line 659, in read_cif
    return list(g)
  File "/usr/lib/python3/dist-packages/ase/io/cif.py", line 588, in iread_cif
    atoms = block.get_atoms(
        store_tags, primitive_cell,
        subtrans_included,
        fractional_occupancies=fractional_occupancies)
  File "/usr/lib/python3/dist-packages/ase/io/cif.py", line 483, in get_atoms
    spacegroup = self.get_spacegroup(subtrans_included)
  File "/usr/lib/python3/dist-packages/ase/io/cif.py", line 372, in get_spacegroup
    spacegroup = spacegroup_from_data(
        no=no, symbol=hm_symbol, sitesym=sitesym,
        subtrans=subtrans,
        setting=1)  # should the setting be passed from somewhere?
  File "/usr/lib/python3/dist-packages/ase/spacegroup/spacegroup.py", line 933, in spacegroup_from_data
    spg = Spacegroup(symbol, None, datafile)
  File "/usr/lib/python3/dist-packages/ase/spacegroup/spacegroup.py", line 165, in __init__
    namespace = _read_datafile(spacegroup, setting, datafile)
  File "/usr/lib/python3/dist-packages/ase/spacegroup/spacegroup.py", line 718, in _read_datafile
    return _read_f(spacegroup, setting, fd)
  File "/usr/lib/python3/dist-packages/ase/spacegroup/spacegroup.py", line 749, in _read_f
    _skip_to_blank(f, spacegroup, setting)
    ~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^
  File "/usr/lib/python3/dist-packages/ase/spacegroup/spacegroup.py", line 644, in _skip_to_blank
    raise SpacegroupNotFoundError(
        f'invalid spacegroup `{spacegroup}`, setting `{setting}` not '
        'found in data base')
ase.spacegroup.spacegroup.SpacegroupNotFoundError: invalid spacegroup `I 1 2/m 1`, setting `None` not found in data base