From f151e5ef1f43e64a9860d35c15001dc7c0b222aa Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Mon, 10 Jun 2024 23:33:18 -0400 Subject: [PATCH] Bump changelog and version number for release --- CHANGELOG.rst | 8 ++++++++ docs/conf.py | 2 +- pyproject.toml | 2 +- 3 files changed, 10 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.rst b/CHANGELOG.rst index b6b31445..1b3ee0bd 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -1,6 +1,14 @@ Change Log ========== +v.2.4.6 +---------- +- Update ``Defect``, ``DefectEntry`` and ``DefectThermodynamics`` properties/methods to be even more + efficient with calculations of formation energies and concentrations. Gives ~10x speedup in Fermi + solving and concentration calculations (e.g. from 2 hours to 12 minutes for 2D chempot vs temp CdTe grid + in thermodynamics tutorial). +- Avoid unnecessary ``DeprecationWarning``s from latest ``spglib`` release. + v.2.4.5 ---------- - Enforce ``shakenbreak>=2.3.4`` requirement. diff --git a/docs/conf.py b/docs/conf.py index 546536ba..e3cd1225 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 = '2.4.5' +release = '2.4.6' # -- General configuration --------------------------------------------------- diff --git a/pyproject.toml b/pyproject.toml index 1961e439..397648c7 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [project] name = "doped" -version = "2.4.5" +version = "2.4.6" 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"