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@Andrew-S-Rosen Andrew-S-Rosen released this 16 Jan 17:43
· 1071 commits to main since this release
v0.6.1
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[0.6.1]

Added

  • Support for ONETEP recipes (@Nekkrad)
  • New Espresso recipe for ASE external relaxations (@tomdemeyere)

Fixed

  • Fixed bug where automatic k-point schemes in VASP would return kpts as list[float] instead of list[int]
  • VASP runs now respect the CHECK_CONVERGENCE global setting when set to False
  • Fixed bug where the gamma-point only version of VASP was being called if kpts was None but kspacing was not None

Removed

  • Removed the broken TRICs support with Sella
  • Removed the covalent_to_db function

Contributors

Nekkrad and tomdemeyere
Assets 2
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