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Bump changelong and version number for release
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kavanase committed May 11, 2024
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7 changes: 7 additions & 0 deletions CHANGELOG.rst
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Change Log
==========

v.2.4.2
----------
- Allow cases where the calculated host material is unstable wrt competing phases (above the hull), by downshifting to the hull and warning the user about this.
- General updates to chemical potentials code; more robust (better error catches and messages, API key handling), more informative, cleaner outputs.
- Updates to match recent changes in ``pymatgen`` object types (e.g. https://github.com/SMTG-Bham/doped/issues/68)
- Minor efficiency & robustness updates

v.2.4.1
----------
- Speed up eigenvalue parsing by using the faster ``doped`` site-matching functions rather than ``MakeDefectStructureInfo`` from ``pydefect``
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2 changes: 1 addition & 1 deletion docs/conf.py
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author = 'Seán R. Kavanagh'

# The full version, including alpha/beta/rc tags
release = '2.4.1'
release = '2.4.2'


# -- General configuration ---------------------------------------------------
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3 changes: 2 additions & 1 deletion doped/chemical_potentials.py
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# TODO: Need to recheck all functionality from old `_chemical_potentials.py` is now present here.
# TODO: Add chemical potential diagram plotting functionality that we had before
# with `plot_cplap_ternary` -- using ``ChemicalPotentialGrid`` from Alex PR
# with `plot_cplap_ternary` -- using ``ChemicalPotentialGrid`` from Alex PR; code from
# pymatgen/analysis/defects/plotting/phases.py may be useful


def make_molecule_in_a_box(element: str):
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2 changes: 1 addition & 1 deletion pyproject.toml
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[project]
name = "doped"
version = "2.4.1"
version = "2.4.2"
description = "Python package to setup, process and analyse solid-state defect calculations with VASP"
authors = [{name = "Seán Kavanagh", email = "skavanagh@seas.harvard.edu"}]
readme = "README.md"
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