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Update CHANGELOG.rst, setup.py and conf.py before PR to main
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kavanase committed Nov 17, 2022
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17 changes: 17 additions & 0 deletions CHANGELOG.rst
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Change Log
==========

v22.11.17
--------

Main changes:

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


v22.11.7
--------

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2 changes: 1 addition & 1 deletion docs/conf.py
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author = 'Irea Mosquera-Lois, Seán R. Kavanagh'

# The full version, including alpha/beta/rc tags
release = '22.11.7'
release = '22.11.17'


# -- General configuration ---------------------------------------------------
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2 changes: 1 addition & 1 deletion setup.py
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setup(
name="shakenbreak",
version="22.11.07",
version="22.11.17",
description="Package to generate and analyse distorted defect structures, in order to "
"identify ground-state and metastable defect configurations.",
long_description="Python package to automatise the process of defect structure searching. "
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