From 3bcbd07b8e6fa47c7d70f25c84ae9d2b3ff5081b Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Wed, 5 Jun 2024 17:13:15 -0400 Subject: [PATCH 1/3] Update `doped` requirement --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index f583320..19fae49 100644 --- a/setup.py +++ b/setup.py @@ -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": [ From e2321b39c385253d267b8e140b69dc01a1527b1a Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Thu, 6 Jun 2024 10:08:40 -0400 Subject: [PATCH 2/3] Update paper list --- README.md | 3 ++- docs/index.rst | 3 ++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 2e32f64..079ec42 100644 --- 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 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 +- 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/docs/index.rst b/docs/index.rst index 5677d87..1cd2301 100644 --- 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 `_ 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 +- S\. R. Kavanagh et al. **doped: Python toolkit for robust and repeatable charged defect supercell calculations** `Journal of Open Source Software `_ 2024 - K\. Li et al. **Computational Prediction of an Antimony-based n-type Transparent Conducting Oxide: F-doped Sb₂O₅** `Chemistry of Materials `_ 2024 - X\. Wang et al. **Four-electron negative-U vacancy defects in antimony selenide** `Physical Review B `_ 2023 - Y\. Kumagai et al. **Alkali Mono-Pnictides: A New Class of Photovoltaic Materials by Element Mutation** `PRX Energy `__ 2023 From 37025ae40d6d867530fb3f62560cded41654c6a4 Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Thu, 6 Jun 2024 10:09:45 -0400 Subject: [PATCH 3/3] Bump changelog and version number for release --- CHANGELOG.rst | 4 ++++ docs/conf.py | 2 +- setup.py | 2 +- 3 files changed, 6 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.rst b/CHANGELOG.rst index 28369b1..0f5d629 100644 --- 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/docs/conf.py b/docs/conf.py index f2a3a6c..09c1dbc 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 = '3.3.4' +release = '3.3.5' # -- General configuration --------------------------------------------------- diff --git a/setup.py b/setup.py index 19fae49..16807d9 100644 --- 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,