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v2.0a4

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@bpuchala bpuchala released this 14 Mar 17:05
· 68 commits to main since this release
v2.0a4
22b59d2

[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
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