Merge pull request #75 from SMTG-Bham/develop

Develop
SMTG-Bham · Jun 6, 2024 · d9ac923 · d9ac923
2 parents d525ba8 + 37025ae
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diff --git a/CHANGELOG.rst b/CHANGELOG.rst
@@ -1,6 +1,10 @@
 Change Log
 ==========
 
+v3.3.5
+----------
+- Enforce ``doped>=2.4.4`` requirement.
+
 v3.3.4
 ----------
 - Make oxidation state guessing more efficient.

diff --git a/README.md b/README.md
@@ -130,8 +130,9 @@ Automatic testing is run on the master and develop branches using Github Actions
 
 - 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
+- S. R. Kavanagh et al. **_doped: Python toolkit for robust and repeatable charged defect supercell calculations_** [_Journal of Open Source Software_](https://doi.org/10.21105/joss.06433) 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) 2024
 - X. Wang et al. **_Four-electron negative-U vacancy defects in antimony selenide_** [_Physical Review B_](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.108.134102) 2023
 - Y. Kumagai et al. **_Alkali Mono-Pnictides: A New Class of Photovoltaic Materials by Element Mutation_** [_PRX Energy_](http://dx.doi.org/10.1103/PRXEnergy.2.043002) 2023

diff --git 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 = '3.3.4'
+release = '3.3.5'
 
 
 # -- General configuration ---------------------------------------------------

diff --git a/docs/index.rst b/docs/index.rst
@@ -213,8 +213,9 @@ Studies using ``ShakeNBreak``
 
 - 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
+- S\. R. Kavanagh et al. **doped: Python toolkit for robust and repeatable charged defect supercell calculations** `Journal of Open Source Software <https://doi.org/10.21105/joss.06433>`_ 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
 - X\. Wang et al. **Four-electron negative-U vacancy defects in antimony selenide** `Physical Review B <https://journals.aps.org/prb/abstract/10.1103/PhysRevB.108.134102>`_ 2023
 - Y\. Kumagai et al. **Alkali Mono-Pnictides: A New Class of Photovoltaic Materials by Element Mutation** `PRX Energy <http://dx.doi.org/10.1103/PRXEnergy.2.043002>`__ 2023

diff --git a/setup.py b/setup.py
@@ -131,7 +131,7 @@ def package_files(directory):
 
 setup(
     name="shakenbreak",
-    version="3.3.4",
+    version="3.3.5",
     description="Package to generate and analyse distorted defect structures, in order to "
     "identify ground-state and metastable defect configurations.",
     long_description=long_description,
@@ -173,7 +173,7 @@ def package_files(directory):
         "monty",
         "click>8.0",
         "importlib_metadata",
-        "doped>=2.3.1",
+        "doped>=2.4.4",
     ],
     extras_require={
         "tests": [