Change Log

v0.3.5 (18 Jun. 2024)

• Make compatible with NumPy 2.0.0

v0.3.3 (11 Jan. 2023)

• Improve comparison between linear subspaces [#53]

  • Use Grassmann distance to measure linear subspaces: spgrep.utils.grassmann_distance()

  • Drop spgrep.utils.contain_space

v0.3.2 (28 Dec. 2022)

• Clean documents and add JOSS draft [#50]

v0.3.1 (15 Dec. 2022)

• Add co-representation [#47]

  • New functions to compute co-representations for spinor

    • spgrep.get_spacegroup_spinor_irreps()

    • spgrep.get_spacegroup_spinor_irreps_from_primitive_symmetry()

    • spgrep.get_crystallographic_pointgroup_spinor_irreps_from_symmetry()

  • Require a newer spglib as dependency: spglib>=2.0.2

v0.3.0 (17 Nov. 2022)

• Add spinor representation [#41]

v0.2.12

• Generate symmetric tensor by Erdös method spgrep.tensors.get_symmetry_adapted_tensors() and spgrep.tensors.apply_intrinsic_symmetry()

• Fix induced representation

v0.2.11

• Add physically irreducible representation of space group

• Newly return Frobenius-Schur indicator from enumerate_small_representations and enumerate_unitary_irreps

v0.2.9

• Add example notebooks

v0.2.8

Initial release to PyPI

• Calculate irreducible representations (irreps) of space groups: spgrep.get_spacegroup_irreps() and spgrep.get_spacegroup_irreps_from_primitive_symmetry()

• Calculate irreps of crystallographic point groups: spgrep.get_crystallographic_pointgroup_irreps_from_symmetry()

• Calculate physically irreducible representations (irreps over real numbers)

• Apply projection operator: spgrep.representation.project_to_irrep()

• Unique decomposition of crystallographic point group: spgrep.pointgroup.get_pointgroup_chain_generators()