From 1083b1371083f88ab1eebaffc7c4e7d6a3d25925 Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Thu, 12 Oct 2023 15:15:40 +0100 Subject: [PATCH] Bump version number and changelog before merge --- CHANGELOG.rst | 9 +++++++++ docs/conf.py | 2 +- setup.py | 2 +- 3 files changed, 11 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.rst b/CHANGELOG.rst index aac8125..b4655e0 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -1,6 +1,15 @@ Change Log ========== +v3.2.3 +---------- +- Ensure the sorted `pymatgen` `Structure` is created for the VASP input (fixes a rare bug in `v3.2.1` + and `v3.2.2` where for certain structures the order of elements in the POSCAR was not properly sorted, + which is usually fine, but messed with the `ROPT` `INCAR` setting). +- Plotting format updates (make legend frame more transparent to make datapoints behind it easier to see). +- Update tests +- Update docs (note about handling AFM systems) + v3.2.2 ---------- - Consolidate ``SnB``/``doped`` ``INCAR`` defaults and remove redundant settings. diff --git a/docs/conf.py b/docs/conf.py index 3248064..b4a0942 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -25,7 +25,7 @@ author = 'Irea Mosquera-Lois, Seán R. Kavanagh' # The full version, including alpha/beta/rc tags -release = '3.2.2' +release = '3.2.3' # -- General configuration --------------------------------------------------- diff --git a/setup.py b/setup.py index 31de19e..5247c8c 100644 --- a/setup.py +++ b/setup.py @@ -130,7 +130,7 @@ def package_files(directory): setup( name="shakenbreak", - version="3.2.2", + version="3.2.3", description="Package to generate and analyse distorted defect structures, in order to " "identify ground-state and metastable defect configurations.", long_description=long_description,