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v2.0a5

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@bpuchala bpuchala released this 25 Oct 18:14
· 82 commits to main since this release

[2.0a5] - 2023-10-25

Added

  • Added SymOp.matrix_rep to get matrix representations for transforming CASM-supported properties in the standard basis

Changed

  • Do not allow automatic conversion from floating point arrays to integer Eigen objects.
  • Added a parameter, mode, to Structure.from_poscar and Structure.from_poscar_str to specify whether the POSCAR should be read as atoms, molecules, or both. The default was set to "atoms". Previous behavior was equivalent to using "both".

Fixed

  • Fixed the xtal::Site::dof error message thrown when the requested DoF type does not exist on the site
  • Updated documentation for the local_dofs parameters in libcasm.xtal.prims