SPECIAL_K still misses some cases

tilde-lab / aiida-crystal-dft

AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University

MIT License

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SPECIAL_K still misses some cases #46

Open blokhin opened 3 years ago

blokhin commented 3 years ago

Already discussed in #30 but not resolved.

  File "/usr/local/lib/python3.7/dist-packages/aiida_crystal_dft/utils/kpoints.py", line 179, in construct_kpoints_path
    special_k = {v: k for k, v in get_special_kpoints(sg_symbol, sg_number).items()}
  File "/usr/local/lib/python3.7/dist-packages/aiida_crystal_dft/utils/kpoints.py", line 125, in get_special_kpoints
    return SPECIAL_K[(lattice, symbol[0])]
KeyError: ('orthorhombic', 'A')

Similar: KeyError: ('orthorhombic', 'C')

blokhin commented 3 years ago

Also, an origin of SPECIAL_K should be stated.

blokhin commented 3 years ago

What is even more strange, this case is yielded by fort.34 of a cubic SrTiO3/221/cP5 at /data/aiida/repository/node/5d/51/a8d7-1f38-40a6-b7d1-733cd1ff0256/path/ at the aiida-rev-3 server

blokhin commented 2 years ago

@ansobolev should this be closed?