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Releases: prisms-center/CASMcode_crystallography

v2.0a1

10 Aug 18:10
@bpuchala bpuchala
v2.0a1
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v2.0a1

[2.0a1] - 2023-08-09

This release separates out casm/crystallography from CASM v1, in particular removing remaining dependencies on casm/symmetry for constructing symmetry representations and getting basic symmetry operation info. It creates a Python package, libcasm.xtal, that enables using casm/crystallography and may be installed via pip install, using scikit-build, CMake, and pybind11. This release also includes usage and API documentation for using libcasm.xtal, built using Sphinx.

Added

  • Added xtal::SymOpSortKeyCompare for sorting xtal::SymOp
  • Added xtal::make_crystal_point_group to make the crystal point group from a sorted_factor_group (std::vectorxtal::SymOp)
  • Added xtal::make_internal_translations to get translations from the factor group
  • Added standalone methods xtal::fast_pbc_displacement_cart and xtal::robust_pbc_displacement_cart using Eigen::Vector3d for coordinates
  • Added xtal::Molecule::identical overload for checking for identical Molecule up to a permutation
  • Added OccupantDoFIsEquivalent::atom_position_perm to get Molecule atom position permuation
  • Added xtal::make_simple_structure from a POSCAR stream
  • Added xtal::apply and xtal::copy_apply methods for transforming xtal::SimpleStructure including properties
  • Added xtal::make_inverse for xtal::SymOp
  • Added xtal::is_equivalent for comparing xtal::SimpleStructure
  • Added Python package libcasm.xtal to use CASM crystallography methods for building lattices, structures, and parent crystal structures and allowed degrees of freedom (prim); enumerating superlattices; creating superstructures; finding primitive and reduced cells; and determining symmetry operations.
  • Added scikit-build, CMake, and pybind11 build process
  • Added GitHub Actions for unit testing
  • Added GitHub Action build_wheels.yml for Python x86_64 wheel building using cibuildwheel
  • Added Cirrus-CI .cirrus.yml for Python aarch64 and arm64 wheel building using cibuildwheel
  • Added Python documentation

Changed

  • Moved StrainConverter into crystallography, removing symmetry dependencies
  • Moved SymInfo into crystallography from symmetry, using only xtal::SymOp
  • Moved class SymBasisPermute from symmetry to struct UnitCellCoordRep

Removed

  • Removed autotools build process
  • Removed boost dependencies
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