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Changelog

All notable changes to libcasm-xtal will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

[3.0a1] - 2026-03-02

Changed

  • Changed C++ data structures to avoid mutable private cache members to enable multithreaded use of CASM crystallography methods. In particular, this required changes in LinearIndexConverter, Site, DoFSet, OccupantDoFIsEquivalent, LatticeIsEquivalent, Lattice, SuperlatticeIterator, SuperlatticeEnumerator, StrainCostCalculator, LatticeMap, MappingNode, StrucMapper, and AnisoValTraits.

Removed

  • Removed COORD_MODE/PERIODICITY_MODE, which cannot be used in a multithreaded context.
  • Removed depreacted to_json and from_json methods of libcasm.xtal.Prim, libcasm.xtal.SymInfo, libcasm.xtal.Structure. Use to_dict and from_dict instead.
  • Removed deprecated xtal::make_factor_group(const BasicStructure &struc, double tol). Use xtal::make_factor_group(const BasicStructure &struc) which uses the Lattice's tol instead.
  • Removed deprecated xtal::make_equivalent_superduperlattice. Use xtal::make_minimal_commensurate_superduperlattice instead.

[2.3.0] - 2025-12-15

Fixed

  • Fixed a bug in xtal.make_primitive_structure that resulted in the wrong atom coordinates.

Changed

  • Build for Python 3.14
  • Stop building for Python 3.9
  • Restrict requires-python to ">=3.10,<3.15"

[2.2.0] - 2025-08-14

Changed

  • Removed Cirrus CI testing
  • Set pybind11~=3.0

[2.1.0] - 2025-08-07

Changed

  • Build Linux wheels using manylinux_2_28 (previously manylinux2014)

[2.0.1] - 2025-05-16

Fixed

  • Fixed a bug in xtal.make_superstructure that overwrote coordinates with properties when properties were present.

[2.0.0] - 2025-05-02

Changed

  • Build for Python 3.13
  • Restrict requires-python to ">=3.9,<3.14"
  • Run CI tests using Python 3.13
  • Build MacOS arm64 wheels using MacOS 15
  • Build Linux wheels using Ubuntu 24.04

[2.0a12] - 2024-12-10

Fixed

  • Fixed xtal::Lattice::_generate_voronoi_table(). The acute angle test resulted in the FCC lattice missing a row for the normal that lies along a conventional unit cell lattice vector, so voronoi number was 4 instead of 5 for the octahedral interstitial coordinate).

Added

  • Added Lattice.voronoi_table, Lattice.voronoi_number, and Lattice.voronoi_inner_radius.

Changed

  • Build macos x86_64 wheels with macos-13 Github Actions runner

[2.0a11] - 2024-08-09

Added

  • Added Lattice.copy, Lattice.__copy__, Lattice.__deepcopy__, Lattice.__repr__, Lattice.to_dict, and Lattice.from_dict
  • Added AtomComponent.copy, AtomComponent.__copy__, AtomComponent.__deepcopy__, AtomComponent.__repr__, AtomComponent.to_dict, and AtomComponent.from_dict
  • Added Occupant.copy, Occupant.__copy__, Occupant.__deepcopy__, Occupant.__repr__, Occupant.to_dict, and Occupant.from_dict
  • Added DoFSetBasis.copy, DoFSetBasis.__copy__, DoFSetBasis.__deepcopy__, DoFSetBasis.__repr__, DoFSetBasis.to_dict, and DoFSetBasis.from_dict
  • Added Prim.copy, Prim.__copy__, Prim.__deepcopy__, and Prim.__repr__
  • Added SymOp.copy, SymOp.__copy__, SymOp.__deepcopy__, and SymOp.__repr__
  • Added Structure.copy and Structure.__repr__
  • Added IntegralSiteCoordinate.copy, IntegralSiteCoordinate.__copy__, and IntegralSiteCoordinate.__deepcopy__
  • Added IntegralSiteCoordinateRep.copy, IntegralSiteCoordinateRep.__copy__, IntegralSiteCoordinateRep.__deepcopy__, and IntegralSiteCoordinateRep.__repr__
  • Added usage documentation for Structure manipulation and input / output

Changed

  • Changed IntegralSiteCoordinate.__str__ to IntegralSiteCoordinate.__repr__ and changed the output from "b, i j k" to "[b, i, j, k]"
  • Changed xtal::make_point_group to remove the symmetrized_with_fractional step.
  • Changed construction of factor group translations to set components very close to zero (absolute value less than tol * 1e-5) to exactly zero.

Fixed

  • Make a user-defined CASM::xtal::SymInfo copy constructor so that member xtal::Coordinate have the correct "home" lattice

[2.0a10] - 2024-07-12

Changed

  • Clarified documentation for libcasm.xtal.Lattice.is_equivalent_to
  • Wheels compiled with numpy>=2.0.0
  • Run github actions on push, pull_request, and weekly
  • Use ruff NPY201

[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

[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

[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.

[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.

[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

[2.0a4] - 2023-09-29

Fixed

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

[2.0a3] - 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