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CHANGELOG.md

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Changelog

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

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

[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

[2.0a6] - 2024-07-26

Fixed

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

[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)

[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

[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

[2.0a2] - 2023-09-28

Fixed

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

[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