From ff3405b277bb59656c80911316fd18ca6b8b18b9 Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Sat, 11 May 2024 00:30:32 -0400 Subject: [PATCH] Bump changelong and version number for release --- CHANGELOG.rst | 7 +++++++ docs/conf.py | 2 +- doped/chemical_potentials.py | 3 ++- pyproject.toml | 2 +- 4 files changed, 11 insertions(+), 3 deletions(-) diff --git a/CHANGELOG.rst b/CHANGELOG.rst index 21606076..05bd2da2 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -1,6 +1,13 @@ 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`` diff --git a/docs/conf.py b/docs/conf.py index 8f7a8278..6fcd640a 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -25,7 +25,7 @@ author = 'Seán R. Kavanagh' # The full version, including alpha/beta/rc tags -release = '2.4.1' +release = '2.4.2' # -- General configuration --------------------------------------------------- diff --git a/doped/chemical_potentials.py b/doped/chemical_potentials.py index d1abbf10..885fde60 100644 --- a/doped/chemical_potentials.py +++ b/doped/chemical_potentials.py @@ -36,7 +36,8 @@ # 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): diff --git a/pyproject.toml b/pyproject.toml index 5b6877ce..d54a5ed2 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [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"