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@bpuchala bpuchala released this 16 Jul 21:18
· 52 commits to main since this release
v2.0a4
1e22a63

[2.0a4] - 2024-07-16

Added

  • Added libcasm.sym_info.make_lattice_point_group
  • Added libcasm.configuration.Prim.lattice_point_group
  • Added libcasm.configuration.io.tools to get properties from CASM objects
  • Added libcasm.configuration.io.spglib to interface with spglib
  • Added libcasm.io.symgroup_to_dict_with_group_classification to add group classification from spglib to SymGroup.to_dict data.
  • Added libcasm.clusterography.make_local_cluster_group

Changed

  • Changed libcasm.clusterography.make_cluster_group, CASM::clust::make_cluster_group, and CASM::clust::make_cluster_groups so that the head group of the cluster group is set to the head group of the group used to generate the cluster group. In typical use this means the head group of the cluster group is the prim factor group rather than a subgroup, even if a subgroup was used to generate the cluster group.
  • Fixed spelling of reservoir (#16)
  • Wheels compiled with numpy>=2.0.0

Fixed

  • Fixed occ_symgroup_rep and atom_position_symgroup_rep in CASM::config::PrimSymInfo and libcasm.configuration.Prim, which were giving the inverse of the documented permutation.
Assets 3
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