Pandas / CCTBX compatbility

[stefsmeets]

There seem to be some compatibility issues with the most recent versions of CCTBX / pandas.

• cif2topas structure.cif bugs out with TypeError: unsupported format string passed to special_op_simlified_term.__format__
• topasdiff structure.cif --diff fobs.hkl gives TypeError: Index(...) must be called with a collection of some kind, <cctbx_aray_family_flex_ext.miller_index object at ... was passed

[stefsmeets]

Work-around, from line 164 in original code:

if mult < z_order:
    try:
        print("   ' {:5s} {:5s} {:5s}".format(
            *sps.site_symmetry(atom.site).special_op_simplified().terms))
    except Exception:
        print()
else:
    print()

Looks like this is the only part affected.