v2.0a9

[2.0a9] - 2024-03-13

Fixed

• Fix CASM::xtal::make_primitive, which was not copying unique_names. This also fixes the output of libcasm.xtal.make_primitive which was losing the occ_dof list as a result.
• Fix JSON output of xtal::BasicStructure site label
• Changed pseudoinverse calculation for basis changes to completeOrthogonalDecomposition().pseudoInverse()

Changed

• Changed make_primitive to act on either Prim or Structure.
• Changed default of xtal.Structure.to_dict to output in fractional coordinates
• Added excluded_species and frac parameters to xtal.Structure.to_dict

Added

• Add to libcasm.xtal: make_primitive_prim (equivalent to current make_primitive), make_primitive_structure, and make_canonical_structure.
• Add options to the BCC and FCC structure factory functions in libcasm.xtal.structures to make the conventional cubic unit cells.
• Add to libcasm.xtal: StructureAtomInfo namedtuple, and methods sort_structure_by_atom_info, sort_structure_by_atom_type, sort_structure_by_atom_coordinate_frac, and sort_structure_by_atom_coordinate_cart
• Add to libcasm.xtal: substitute_structure_species
• Add to libcasm.xtal.Prim: method labels, constructor parameter labels
• Add to libcasm.xtal.Lattice: methods reciprocal, volume, lengths_and_angles, from_lengths_and_angles
• Added unit_cell, diagonal_only, and fixed_shape parameters to libcasm.xtal.enumerate_superlattices.
• Add to libcasm.xtal: combine_structures, filter_structure_by_atom_info, make_structure_atom_info, and make_structure_from_atom_info

v2.0a8

[2.0a8] - 2023-11-15

Changed

• Updated docs for PyData Sphinx Theme 0.14.3, particularly dark theme colors and logo

Fixed

• Fixed broken docs links to xtal.SymOp
• Fixed return type docs

Deprecated

• The to_json and from_json methods of xtal.Prim, xtal.Structure, and xtal.SymInfo are deprecated in favor of the to_dict / from_dict methods and the builtin json module

v2.0a7

[2.0a7] - 2023-11-14

Changed

• Add py::is_operator() in the bindings of the __mul__ operators xtal.SymOp and xtal.IntegralSiteCoordinateRep so it possible to add __rmul__ operators to classes in other modules.

v2.0a6

[2.0a6] - 2023-11-07

Changed

• Allow integer array parameters to be either C or F ordered numpy arrays.
• Added Lattice to CASM::xtal::SymInfo to avoid bad pointers in Coordinate members
• Changed Prim.lattice and Structure.lattice docs to specify that the lattice is returned as a copy.

v2.0a5

[2.0a5] - 2023-10-25

Added

• Added SymOp.matrix_rep to get matrix representations for transforming CASM-supported properties in the standard basis

Changed

• Do not allow automatic conversion from floating point arrays to integer Eigen objects.
• Added a parameter, mode, to Structure.from_poscar and Structure.from_poscar_str to specify whether the POSCAR should be read as atoms, molecules, or both. The default was set to "atoms". Previous behavior was equivalent to using "both".

Fixed

• Fixed the xtal::Site::dof error message thrown when the requested DoF type does not exist on the site
• Updated documentation for the local_dofs parameters in libcasm.xtal.prims

v2.0a4

[2.0a4] - 2023-09-29

Fixed

• Fixed xtal::Site::has_dof to check for either occ or continuous DoF

v2.0a2

[2.0a2] - 2023-08-11

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

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