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3.3.0

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@kavanase kavanase released this 13 Feb 08:38
· 264 commits to main since this release
  • Add Dimer distortion as a targeted distortion for dimer reconstructions. It pushes two of the defect NN to a distance of 2 Å.
  • Add option distorted_atoms to the Distortion class to allow users to specify the indexes of the atoms to distort.
  • Update tests to check the new functionality.
  • Update get_homoionic_bonds to detect homoionic bonds between different cations/anions (rather than just bonds between the same element)
  • Fix issue with snb-generate when no defect name was specified (by adding unrelaxed=True when calling get_defect_name_from_entry)
  • Update functions that read OUTCARs to be able to read OUTCAR.gz files too
  • Update energies parsing to still work when all distortions are high energy, but warn the user about this (i.e. only Unperturbed)
  • Update snb-run to add early-on detection of distortions that are stuck in high energy basins and rename them to "High_Energy" to avoid continuing their relaxation
  • Miscellaneous efficiency improvements and bug fixes