diff --git a/CHANGELOG.rst b/CHANGELOG.rst index 9e4351f0..6683c70a 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -1,6 +1,22 @@ Change Log ========== +v.2.1.0 +---------- +- Update finite-size defect corrections implementations: + - `pydefect` used directly for eFNV correction (with optimisation for efficiency). Moreover, the + fully relaxed defect structure (with defect site determined by doped) is used. + - FNV correction now uses optimised version of `pymatgen-analysis-defects` implementation. + - Updated corrections plotting (much nicer formats, more informative etc) + - The actual energy error in the correction is now estimated, and the user is warned if this exceeds + `error_tolerance` (optional parameter, 0.05 eV by default) + - Bandfilling corrections no longer automatically calculated as (1) almost always not recommended + and (2) will show an example of calculating these if needed using our code in `pymatgen` on the docs +- Efficiency improvements in obtaining defect site info (Wyckoff positions) +- Additional utils and functions for defect generation and manipulation. +- (Many) updated tests. +- Added functionality for robustly determining the point group symmetry of _relaxed_ defects 🔥 + v.2.0.5 ---------- - Update oxi-state handling to: diff --git a/docs/conf.py b/docs/conf.py index 07e16fb4..6f7c122f 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 = '2.0.5' +release = '2.1.0' # -- General configuration --------------------------------------------------- diff --git a/pyproject.toml b/pyproject.toml index 3006e5e2..08a3ec1b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [project] name = "doped" -version = "2.0.5" +version = "2.1.0" description = "Python package to setup, process and analyse solid-state defect calculations with VASP" authors = [{name = "Seán Kavanagh", email = "sean.kavanagh.19@ucl.ac.uk"}] readme = "README.md"