Merge pull request #77 from SMTG-Bham/develop

Develop
SMTG-Bham · Jun 6, 2024 · b1742e7 · b1742e7
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diff --git 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
@@ -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 LiNi<sub>0.5-x</sub>M<sub>x</sub>Mn<sub>1.5</sub>O<sub>4</sub> 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 LiNiO2<sub>2</sub>_** [_ChemRxiv_](https://doi.org/10.26434/chemrxiv-2024-lcmkj) 2024
-- X. Wang et al. **_Upper efficiency limit of Sb<sub>2</sub>Se<sub>3</sub> solar cells_** [_arXiv_](https://arxiv.org/abs/2402.04434) 2024
+- X. Wang et al. **_Upper efficiency limit of Sb<sub>2</sub>Se<sub>3</sub> 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 Sb<sub>2</sub>Si<sub>2</sub>Te<sub>6</sub> to Sc<sub>2</sub>Si<sub>2</sub>Te<sub>6</sub>_** [_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 Sb<sub>2</sub>O<sub>5</sub>_** [_Chemistry of Materials_](https://doi.org/10.1021/acs.chemmater.3c03257) 2023

diff --git 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
@@ -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 <https://doi.org/10.1002/adma.202400343>`_ 2024
 - A\. G. Squires et al. **Oxygen dimerization as a defect-driven process in bulk LiNiO₂** `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>`_ 2024

diff --git 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",