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@bpuchala bpuchala released this 15 Aug 15:53
· 42 commits to main since this release
v2.0a1
7f81c0a

[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.

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