diff --git a/CHANGELOG.rst b/CHANGELOG.rst index b1474c552..b6b31445a 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -1,6 +1,10 @@ Change Log ========== +v.2.4.5 +---------- +- Enforce ``shakenbreak>=2.3.4`` requirement. + v.2.4.4 ---------- - Make oxidation state guessing more efficient, semi-significant speed up in generation/parsing for tough cases. diff --git a/README.md b/README.md index b7d86873e..bd519b12f 100644 --- a/README.md +++ b/README.md @@ -62,7 +62,7 @@ As shown in the `doped` tutorials, it is highly recommended to use the [`ShakeNB - B. E. Murdock et al. **_Li-Site Defects Induce Formation of Li-Rich Impurity Phases: Implications for Charge Distribution and Performance of LiNi0.5-xMxMn1.5O4 Cathodes (M = Fe and Mg; x = 0.05–0.2)_** [_Advanced Materials_](https://doi.org/10.1002/adma.202400343) 2024 - A. G. Squires et al. **_Oxygen dimerization as a defect-driven process in bulk LiNiO22_** [_ChemRxiv_](https://doi.org/10.26434/chemrxiv-2024-lcmkj) 2024 -- X. Wang et al. **_Upper efficiency limit of Sb2Se3 solar cells_** [_arXiv_](https://arxiv.org/abs/2402.04434) 2024 +- X. Wang et al. **_Upper efficiency limit of Sb2Se3 solar cells_** [_Joule_](https://doi.org/10.1016/j.joule.2024.05.004) 2024 - I. Mosquera-Lois et al. **_Machine-learning structural reconstructions for accelerated point defect calculations_** [_arXiv_](https://doi.org/10.48550/arXiv.2401.12127) 2024 - W. Dou et al. **_Giant Band Degeneracy via Orbital Engineering Enhances Thermoelectric Performance from Sb2Si2Te6 to Sc2Si2Te6_** [_ChemRxiv_](https://doi.org/10.26434/chemrxiv-2024-hm6vh) 2024 - K. Li et al. **_Computational Prediction of an Antimony-based n-type Transparent Conducting Oxide: F-doped Sb2O5_** [_Chemistry of Materials_](https://doi.org/10.1021/acs.chemmater.3c03257) 2023 diff --git a/docs/conf.py b/docs/conf.py index 816c26e90..546536ba1 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 = '2.4.3' +release = '2.4.5' # -- General configuration --------------------------------------------------- diff --git a/docs/index.rst b/docs/index.rst index 725dbe2e9..6dab51e3e 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -91,7 +91,7 @@ Studies using ``doped``, so far - B\. E. Murdock et al. **Li-Site Defects Induce Formation of Li-Rich Impurity Phases: Implications for Charge Distribution and Performance of LiNi** :sub:`0.5-x` **M** :sub:`x` **Mn** :sub:`1.5` **O** :sub:`4` **Cathodes (M = Fe and Mg; x = 0.05–0.2)** `Advanced Materials `_ 2024 - A\. G. Squires et al. **Oxygen dimerization as a defect-driven process in bulk LiNiO₂** `ChemRxiv `_ 2024 -- X\. Wang et al. **Upper efficiency limit of Sb₂Se₃ solar cells** `arXiv `_ 2024 +- X\. Wang et al. **Upper efficiency limit of Sb₂Se₃ solar cells** `Joule `_ 2024 - I\. Mosquera-Lois et al. **Machine-learning structural reconstructions for accelerated point defect calculations** `arXiv `_ 2024 - W\. Dou et al. **Giant Band Degeneracy via Orbital Engineering Enhances Thermoelectric Performance from Sb₂Si₂Te₆ to Sc₂Si₂Te₆** `ChemRxiv `_ 2024 - K\. Li et al. **Computational Prediction of an Antimony-based n-type Transparent Conducting Oxide: F-doped Sb₂O₅** `Chemistry of Materials `_ 2024 diff --git a/pyproject.toml b/pyproject.toml index 59bdb5f95..1961e439a 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [project] name = "doped" -version = "2.4.4" +version = "2.4.5" 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" @@ -28,7 +28,7 @@ dependencies = [ # https://github.com/spglib/spglib/issues/462 -- update Troubleshooting.rst and spglib warning in # doped.utils.symmetry when finally resolved "pymatgen-analysis-defects>=2023.8.22", - "shakenbreak>=3.3.1", + "shakenbreak>=3.3.4", # oxi-state functions renaming "pandas", "pydefect>=0.8.1", # for Kumagai (eFNV) correction & PHS analysis "filelock",