Skip to content

v0.6.4

Compare
Choose a tag to compare
@Andrew-S-Rosen Andrew-S-Rosen released this 02 Feb 21:49
· 966 commits to main since this release
fe1ed95

Added

  • Added a supercell_matrix keyword argument to the phonon recipes.
  • More data is now generated, parsed, and stored in phonon workflows, including total DOS and the automatically generated band structure

Changed

  • The seekpath dependency is now required for phonon workflows, as reflected in the quacc[phonons] optional dependencies
  • Changed the min_length: float | None keyword argument in phonon flows to min_lengths: float | tuple[float, float, float] | None for greater flexibility. The default value is now set to 20.0 instead of 15.0 as well.

Fixed

  • Fixed occasional edge cases where the charge/spin multiplicity checker would raise a ValueError in generating the RunSchema
  • Fixed phonon flow with MACE-MP-0 when dispersion=True