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@merkelm merkelm released this 31 Jul 11:20
· 3 commits to main since this release
v1.1.0
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Learn about vigilant mode.

New features

  • Constraining charge multipoles in VASP: python and Fortran code added, see also https://arxiv.org/abs/2305.13988
  • Can read density matrices from collinear VASP calculations
  • Added integration tests: automatic tests against the Elk and VASP implementation as well as t2g matrices with and without spin-orbit coupling
  • Expanded unit tests

Bug fixes

  • multipyles is now consistent with the newest version of multipole calculations in VASP (group-internal code), which implements the symmetries for inversion-breaking multipoles l != l' correctly
  • Transformation from cubic to spherical harmonics fixed

Others

  • Small bug fix for filtering data frames in some pandas versions
  • Improved error messages
  • Cleanup of code

Full Changelog: v1.0.0...v1.1.0

Thanks to Andrea Urru for the discussions on how to get the details of multipyles consistent with Elk and VASP.

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