Shakenbreak

Latest version: v23.6.23

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23.06.23

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- Add ``snb-mag`` function, and automatically check the magnetisation from ``ISPIN = 2`` ``OUTCAR`` files when continuing
relaxations with ``snb-run`` (and change to ``ISPIN = 1`` if magnetisation is negligible).
- Update handling of minimum distances and oxidation states, to deal with single-atom primitive unit cells and
systems where ``pymatgen`` cannot guess the oxidation state (e.g. single-elements, intermetallics etc).
- Docs updates

23.06.03

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- Make parsing of ``DefectEntry``\s more robust.
- Update dependencies (now supporting ``python=3.10`` due to ``numba`` updates)
- Refactor ``CITATION.cff`` to ``CITATIONS.md``
- Update docs, formatting and cleanup.

23.04.27

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- Update ``numpy`` requirement to ``numpy>=1.21.2`` to fix ``numpy.typing.NDArray`` import error.
- Add News & Views free-to-read link to docs

23.04.26

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- Updates to ``snb-run`` (copy ``job`` from parent directory if present, switch to ``ALGO = All`` if poor electronic convergence...)
- Make ``format_defect_name()`` more robust
- Update docs and ``README.md`` with published article links
- Formatting and cleanup
- Make oxidation state guessing more efficient (previously was causing bottleneck with large cells)
- Fix oxidation state guessing for rare elements
- Add note to ``Tips`` docs page about bulk phase transformation behaviour
- Refactor to ``json`` rather than ``pickle``

23.02.08

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- Change ``numpy`` version requirement in ``docs/requirements.txt`` to ``numpy>=1.21`` to work with ``numpy.typing.NDArray``.

23.02.02

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- Refactor Distortions() class to take in DefectEntry objects as input, rather than Defect objects, to be
compatible with ``pymatgen-analysis-defects``.
- Fix ticks and ticklabels in plots

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