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3.3.1

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@kavanase kavanase released this 29 Feb 22:41
· 75 commits to main since this release
9a2a6ce
  • distortion_metadata.json for each defect now saved to the individual defect folders (as well as the
    combined total distortion metadata in the top level folder) – more likely to be retained by the user
    when scping around etc.
  • Minor updates:
    • Refactor _format_defect_name to format_defect_name from doped (now a public function)
    • Update snb-run to avoid possible 'file exists' warning
    • Update tutorials/notebooks to specify vasp_nkred_std to streamline workflow
    • Remove unnecessary tutorials folder with duplicate tutorial notebook (to reduce workload).
    • Add Binder/Colab buttons to run tutorials in the cloud from docs
    • Default verbosity updates (quieten some unnecessary info messages)
    • Make distortion_metadata overwriting/combining more robust and less (unnecessarily) verbose
  • Bugfix of snb-run from v3.3.0: If max number of electronic steps (NELM) threshold was reached
    in an ionic step, it would be falsely recognised as converged (due to unconverged being in the
    OUTCAR). This would only affect snb-run behaviour in some cases with v3.3.0, and if so the
    user should be warned anyway with Bond_Distortion_X not fully relaxed when later running
    snb-parse/snb-plot/snb-groundstate. Now fixed. To double check, one can update
    ShakeNBreak and just re-run snb-run, and any affected distortions will be correctly determined as
    unconverged and be re-submitted.