Shakenbreak

Latest version: v23.6.23

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22.11.17

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- Refactor ``Distortions()`` to a list or simple-format dict of ``Defect`` objects as input.
Same for ``Distortions.from_structures()``
- Update defect naming to ``{Defect.name}_s{Defect.defect_site_index}`` for vacancies/substitutions and
``{Defect.name}_m{Defect.multiplicity}`` for interstitials. Append "a", "b", "c" etc in cases of inequivalent
defects
- Make ``ShakeNBreak`` compatible with most recent ``pymatgen`` and ``pymatgen-analysis-defects`` packages.
- Update legend format in plots and site index/multiplicity labelling, make default format png.
- Update default charge state setting to match ``pymatgen-analysis-defects`` oxi state + padding approach.
- A lot of additional warning and error catches.
- Miscellaneous warnings and docs updates.

22.11.7

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- Refactor ShakeNBreak to make it compatible with ``pymatgen>=2022.8.23``. Now ``Distortions`` takes in
``pymatgen.analysis.defects.core.Defect`` objects.
- Add ``Distortions.from_dict()`` and ``Distortions.from_structures()`` to generate defect distortions from a
dictionary of defects (in doped format) or from a list of defect structures, respectively.

22.11.1

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- Update rattling procedure; ``stdev`` be automatically set to 10% bulk bond length and ``seed`` alternated for different
distortions (set to 100*distortion_factor) to avoid rare 'stuck rattle' occurrences.
- Refactor ``pickle`` usages to ``JSON`` serialisation to be more robust to package (i.e. pymatgen) updates.
- Update ``snb-regenerate`` to be more robust, can be continually rerun without generating duplicate calculations.
- Update ``snb-run`` to consider calculations with >50 ionic steps and <2 meV energy change as converged.
- Minor changes, efficiency improvements and bug fixes.

22.10.14

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Just bumping version number to test updated GH Actions ``pip-install-test`` workflow.

22.10.13

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- Updated defect name handling to work for all conventions
- More robust ``snb-generate`` and plotting behaviour
- Add CLI summary GIF to docs and README
- Updated ``snb-run`` behaviour to catch high-energies and forces error to improve efficiency
- Many miscellaneous tests and fixes
- Docs updates

22.9.21

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- Fonts now included in ``package_data`` so can be installed with ``pip`` from ``PyPI``
- Refactoring ``distortion_plots`` plot saving to saving to defect directories, and preventing overwriting of previous plots
- Miscellaneous tests and fixes
- Add summary GIF to docs and README
- Handling for partial oxidation state input
- Setting ``EDIFFG = -0.01`` and ``local_rattle = False`` as default

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