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Changelog

All notable changes to casm-bset will be documented in this file.

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

[2.0a2] - 2024-12-11

Added

  • Added ClexulatorWriter.generated_files attribute, holding a list of the files generated when writing a Clexulator
  • Added generation of latex formulas during the Clexulator writing process
  • Added casm.bset.cluster_functions.MakeVariableName for variable naming
  • Added verbose and very_verbose options to casm.bset.write_clexulator
  • Added to_dict methods to ClusterFunctionsBuilder, OrbitMatrixRepBuilder and ClusterMatrixRepBuilder
  • Added to_dict and from_dict methods to ExponentSumConstraint
  • Added casm.bset.json_io module
  • Added option to specify occ_site_basis_functions_specs of type occupation with a choice of reference occupant on each sublattice.
  • Added a check that prints an error message and raises an exception if the constant occupation site basis function mixes with other site basis functions.

Changed

  • Updated ClexulatorWriter.write to write a "variables.json.gz" file for each Clexulator (including local Clexulator) which contains the variables used by the jinja2 templates as well as information like basis function formulas generated during the write process
  • Updated ClexulatorWriter.write to write a "cluster_functions.json.gz" file with the generated clusters, matrix reps, and functions.
  • Changed the name used for occupation variables. The name "\phi" is the base, but the number and meaning of the indices can vary depending on the site basis functions. An "occ_site_functions_info" dict in the "variables.json" file contains the string value used as a template ("occ_var_name") and a description of the variable including its indices, if any ("occ_var_desc" and "occ_var_indices").

Fixed

  • Fixed v1.basic templates so that the Clexulator compiles for a prim with occupation DoF, but only the constant basis function is included.
  • Fixed tests with anisotropic occupants and occupation site basis functions.

[2.0a1] - 2024-08-15

This release creates the casm-bset CASM cluster expansion basis set construction module. This includes:

  • Methods for generating coupled cluster expansion Hamiltonians of occupation, strain, displacement, and magnetic spin degrees of freedom (DoF) appropriate for the symmetry of any multi-component crystalline solid.
  • Methods for generating C++ code for a CASM cluster expansion calculator (Clexulator) which efficiently evaluates the cluster expansion basis function for configuration represented using the CASM ConfigDoFValues data structure
  • Generalized methods for creating symmetry adapted basis functions of other variables

This package is designed to work with the cluster expansion calculator (Clexulator) evaluation methods which are implemented in libcasm-clexulator.

This package may be installed via pip install. This release also includes API documentation, built using Sphinx.