Shakenbreak

Latest version: v23.6.23

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3.2.2

----------
- Consolidate ``SnB``/``doped`` ``INCAR`` defaults and remove redundant settings.
- Ensure backwards compatiblity in defect folder name handling.
- Fix bug in ``get_site_magnetizations``.

3.2.1

----------
- Update CLI config handling.
- Remove ``shakenbreak.vasp`` module and use ``doped`` VASP file writing functions directly.
- Add INCAR/KPOINTS/POTCAR file writing tests. ``test_local.py`` now deleted as these tests are now
automatically run in ``test_input.py``/``test_cli.py`` if ``POTCAR``\s available.

3.2.0

----------
- Following the major release of ``doped`` ``v2.0``, now compatible with the new ``pymatgen``
defects code (``pymatgen>2022.7.25``), this update:
- Allows input of ``doped`` ``DefectsGenerator`` object to ``Distortions``
- Updates the tutorials to reflect the current recommended workflow of generating defects
with ``doped`` and then applying ``ShakeNBreak``, no longer requiring separate virtual environments 🎉

3.1.0

----------
- Update dependencies, as ``hiphive=1.2`` has been released, making ``ShakeNBreak`` compatible with
``python=3.11`` 🎉

3.0.0

----------
- Switch to semantic versioning
- Update rattling functions to handle primitive bulk materials as well as supercells.
- Add check to ``snb-run`` if there are multiple ``OUTCAR``\s present with one or less ionic steps, and if
this is also the case for the current run -> warn the user.
- Small fixes, formatting and docs updates.

1.0.1

------

- Docs formatting
- Update pymatgen version to v2022.7.25, while refactoring to be compatible with v2022.8.23 takes place.

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