v2.0a7

[2.0a7] - 2024-12-11

Fixed

• Fixed calc_local_correlations arguments and docs

Changed

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

v2.0a6

[2.0a6] - 2024-07-26

Fixed

• Fixed required_update_neighborhood methods, changing the return type to list[IntegralSiteCoordinate].

v2.0a5

[2.0a5] - 2024-07-12

Added

• Added libcasm.clexulator.PrimNeighborList.weight_matrix() to access the weight matrix

Changed

• Wheels compiled with numpy>=2.0.0

Fixed

• Fixed missing include (#19)

v2.0a4

[2.0a4] - 2024-03-14

Fixed

• Fixed DoFSpace basis pseudoinverse calculation

Added

• Added gradients of correlations functionality in C++, Python functions
• Added FADBAD library to support compiling of Clexulators capable of calculating gradients
• Added methods to libcasm.clexulator.PrimNeighborList to construct a PrimNeighborList with default parameters for a libcasm.xtal.Prim and to expand and access the neighbors.
• Added libcasm.clexulator.make_default_prim_neighbor_list
• Added methods to libcasm.clexulator.SuperNeighborList to access the neighbor sites and unitcells.
• Added support in ConfigDoFValues for multiple discrete DoF
• Added CASM::clexulator::get_dof_vector_value_at and CASM::clexulator::get_mean_dof_vector_value

Changed

• Updated docs for PyData Sphinx Theme 0.14.3, particularly dark theme colors and logo
• Changed "intensive_value" methods to "per_unitcell" and "extensive_value" methods to "per_supercell"
• Changed names of libcasm.clexulator.PrimNeighborList methods default_nlist_weight_matrix to default_lattice_weight_matrix and default_nlist_sublattice_indices to default_sublattice_indices

Removed

• Removed libcasm.clexulator.PrimNeighborList.default_nlist

v2.0a3

[2.0a3] - 2023-10-25

Fixed

• Fixed error messages for conversion of local DoF to the standard basis
• Fixed DiffClexParamPack traits namespace
• Fixed DoFSpace.is_global binding

Added

• Tests for correct treatment of local DoF basis with dim=0 on some sublattices

v2.0a2

[2.0a2] - 2023-09-28

Fixed

• Fixed calculation of homogeneous mode space when some sites do not include a local DoF

v2.0a1

[2.0a1] - 2023-08-20

This release separates out casm/clexulator from CASM v1. It creates a Python package, libcasm.clexulator, that enables using casm/clexulator and may be installed via pip install, using scikit-build, CMake, and pybind11. This release also includes usage and API documentation for using libcasm.clexulator, built using Sphinx.

Added

• Added Python package libcasm.clexulator
• 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

Removed

• Removed autotools build process
• Removed boost dependencies