Summary of releases#

V2.0.2 (6 Nov. 2022)#

  • Fix segmentation fault in spgms_get_symmetry_with_site_tensors with high symprec [#195]

  • Fix possible segmentation fault in get_magnetic_dataset with high symprec [#196]

V2.0.1 (31 Aug. 2022)#

  • Fix magnetic tolerance for judging type-II MSG (#187)

Release v2.0 and future plan#

This release contains functions to search magnetic space group types which are provided as experimental features. The behaviours of these magnetic related functions (*_magnetic_*) with respect to the tolerance parameter (symprec or mag_symprec) may be changed in the future.

We are planning to separate irreducible k-points search from spglib. At spglib version 4.0, those functions will be removed if we succeed to provide an alternative package (hopefully with better functionalities) until then.

C functions and structures#

SpglibSpacegroupType structure#

  • Add hall_number member at version 2.0

  • Used as return value of spg_get_spacegroup_type and spg_get_spacegroup_type_from_symmetry

spg_get_spacegroup_type_from_symmetry#

  • New at version 2.0

  • Replacement of spg_get_hall_number_from_symmetry

spg_get_symmetry_with_site_tensors#

  • Experimental: new at version 2.0

spg_get_magnetic_dataset#

  • Experimental: new at version 2.0

spg_get_magnetic_symmetry_from_database#

  • Experimental: new at version 2.0

spg_free_magnetic_dataset#

  • Experimental: new at version 2.0

spg_get_magnetic_spacegroup_type_from_symmetry#

  • Experimental: new at version 2.0

spg_get_hall_number_from_symmetry#

  • Deprecated at version 2.0

  • Will be removed at version 3.0

spgat_get_symmetry_with_collinear_spin#

  • Deprecated at version 2.0

  • Will be removed at version 3.0

  • Will be replaced by spgms_get_symmetry_with_collinear_spin

spg_get_ir_reciprocal_mesh#

  • Plan to make it deprecated at version 3.0

spg_get_stabilized_reciprocal_mesh#

  • Plan to make it deprecated at version 3.0

Python interface#

get_symmetry#

  • get_symmetry with is_magnetic=True is deprecated at version 2.0. Use get_magnetic_symmetry for magnetic symmetry search.

get_spacegroup_type#

  • hall_number member is added at version 2.0.

get_spacegroup_type_from_symmetry#

  • New at version 2.0

  • Replacement of get_hall_number_from_symmetry

get_magnetic_symmetry#

  • Experimental: new at version 2.0

get_magnetic_symmetry_dataset#

  • Experimental: new at version 2.0

get_magnetic_spacegroup_type#

  • Experimental: new at version 2.0

get_magnetic_symmetry_from_database#

  • Experimental: new at version 2.0

get_hall_number_from_symmetry#

  • Deprecated at version 2.0

  • Will be removed at version 3.0

  • Will be replaced by get_spacegroup_type_from_symmetry

get_ir_reciprocal_mesh#

  • Plan to make it deprecated at version 3.0