Add JOSS badges and citation mini-sections

README.md

@@ -3,8 +3,7 @@
 [![codecov](https://codecov.io/gh/SMTG-Bham/easyunfold/branch/main/graph/badge.svg?token=XLLWWU5UM2)](https://codecov.io/gh/SMTG-Bham/easyunfold)
 [![PyPI](https://img.shields.io/pypi/v/easyunfold)](https://pypi.org/project/easyunfold)
 [![Downloads](https://img.shields.io/pypi/dm/easyunfold)](https://smtg-Bham.github.io/easyunfold/)
-<!--- When JOSS submitted, add this: [![JOSS](https://joss.theoj.org/papers/10.21105/joss.04817/status.
-svg)](https://doi.org/10.21105/joss.)--->
+[![JOSS](https://joss.theoj.org/papers/10.21105/joss.05974/status.svg)](https://doi.org/10.21105/joss.05974)
 
 [![easyunfold](docs/img/logo.svg)](https://smtg-Bham.github.io/easyunfold/)
 
@@ -102,6 +101,11 @@ pip install "./easyunfold[test,doc,pre-commit]"
 which also installs additional dependencies for building documentation (`doc`), running tests (`test`) and
 dependencies for using pre-commit hooks (`pre-commit`).
 
+## Citation
+
+If you use `easyunfold` in your work, please cite:
+- B. Zhu, S. R. Kavanagh & D. O. Scanlon, (2024). easyunfold: A Python package for unfolding electronic band structures. Journal of Open Source Software, 9(93), 5974, https://doi.org/10.21105/joss.05974
+
 ## Studies using `easyunfold`
 
 We'll add papers that use `easyunfold` to this list as they come out!

docs/index.md

@@ -5,8 +5,7 @@
 [![codecov](https://codecov.io/gh/SMTG-Bham/easyunfold/branch/main/graph/badge.svg?token=XLLWWU5UM2)](https://codecov.io/gh/SMTG-Bham/easyunfold)
 [![PyPI](https://img.shields.io/pypi/v/easyunfold)](https://pypi.org/project/easyunfold)
 [![Downloads](https://img.shields.io/pypi/dm/easyunfold)](https://smtg-Bham.github.io/easyunfold/)
-<!--- When JOSS submitted, add this: [![JOSS](https://joss.theoj.org/papers/10.21105/joss.04817/status.
-svg)](https://doi.org/10.21105/joss.)--->
+[![JOSS](https://joss.theoj.org/papers/10.21105/joss.05974/status.svg)](https://doi.org/10.21105/joss.05974)
 
 This package is intended for obtaining the effective band structure of a supercell for a certain _k_-point
 path of the primitive cell. It was originally based on 
@@ -49,9 +48,12 @@ In all cases, the supercell symmetry is lowered compared to the pristine primiti
 Hence, for a given _k_-point path in the primitive cell Brillouin Zone, additional _k_-points are 
 required to be sampled for the supercell, and the extracted spectral weights need to be appropriately 
 averaged to obtain the correct effective band structure (EBS). See the docs 
-[Theory](https://smtg-Bham.github.io/easyunfold/theory.html) page for more details.
-<!-- when JOSS submitted, add link to paper (discussion of theory) here! -->
-<!--- When JOSS submitted, add 'Citation' section here, and CITATION.cff --->
+[Theory](https://smtg-Bham.github.io/easyunfold/theory.html) page and/or [JOSS paper](https://doi.org/10.21105/joss.05974) for more details.
+
+## Citation
+
+If you use `easyunfold` in your work, please cite:
+- B. Zhu, S. R. Kavanagh & D. O. Scanlon, (2024). easyunfold: A Python package for unfolding electronic band structures. Journal of Open Source Software, 9(93), 5974, https://doi.org/10.21105/joss.05974
 
 ## Studies using `easyunfold`
 

docs/publications.md

@@ -2,6 +2,8 @@
 
 We'll add papers that use `easyunfold` to this list as they come out!
 
+* S. M. Liga & S. R. Kavanagh, A. Walsh, D. O. Scanlon and G. Konstantatos. Mixed-Cation Vacancy-Ordered Perovskites (Cs$_2$Ti$_{1–x}$Sn$_x$X$_6$; X = I or Br): Low-Temperature Miscibility, Additivity, and Tunable Stability. _J. Phys. Chem. C_ **2023**. https://doi.org/10.1021/acs.jpcc.3c05204
+
 * Nicolson, A.; Breternitz, J.; Kavanagh, S. R.; Tomm, Y.; Morita, K.; Squires, A. G.; Tovar, M.; Walsh,
  A.; Schorr, S.; Scanlon, D. O. Interplay of Static and Dynamic Disorder in the Mixed-Metal 
  Chalcohalide Sn$_2$SbS$_2$I$_3$. _J. Am. Chem. Soc._ **2023**. https://doi.org/10.1021/jacs.2c13336.
@@ -10,10 +12,15 @@ We'll add papers that use `easyunfold` to this list as they come out!
  A. J.; Zhang, K.; Dai, L.; Britton, A. J.; Ye, J.; Julin, J.; Napari, M.; Zhang, Z.; Xiao, J.; 
  Laitinen, M.; Torrente-Murciano, L.; Stranks, S. D.; Rao, A.; Herz, L. M.; Scanlon, D. O.; Walsh, A.; 
  Hoye, R. L. Z. Strong Absorption and Ultrafast Localisation in NaBiS$_2$ Nanocrystals with Slow 
- Charge-Carrier Recombination. _Nat Commun_ **2022**, 13 (1), 4960. 
-* https://doi.org/10.1038/s41467-022-32669-3.
+ Charge-Carrier Recombination. _Nat Commun_ **2022**. https://doi.org/10.1038/s41467-022-32669-3.
 
 * Wang, Y.; Kavanagh, S. R.; Burgués-Ceballos, I.; Walsh, A.; Scanlon, D. O.; Konstantatos, G. Cation 
  Disorder Engineering Yields AgBiS$_2$ Nanocrystals with Enhanced Optical Absorption for Efficient 
- Ultrathin Solar Cells. _Nat. Photon._ **2022**, 16 (3), 235–241.
+ Ultrathin Solar Cells. _Nat. Photon._ **2022**.
  https://doi.org/10.1038/s41566-021-00950-4.
+
+
+## `easyunfold` Citation
+
+If you use `easyunfold` in your work, please cite:
+- B. Zhu, S. R. Kavanagh & D. O. Scanlon, (2024). easyunfold: A Python package for unfolding electronic band structures. Journal of Open Source Software, 9(93), 5974, https://doi.org/10.21105/joss.05974

docs/references.md

@@ -4,4 +4,9 @@ These works provide theoretical background of band structure unfolding:
 
 * Popescu, V.; Zunger, A. Effective Band Structure of Random Alloys. Phys. Rev. Lett. 2010, 104 (23), 236403. https://doi.org/10.1103/PhysRevLett.104.236403.
 
-* Popescu, V.; Zunger, A. Extracting $E$ versus $\vec{k}$ Effective Band Structure from Supercell Calculations on Alloys and Impurities. Phys. Rev. B 2012, 85 (8), 085201. https://doi.org/10.1103/PhysRevB.85.085201.
+* Popescu, V.; Zunger, A. Extracting $E$ versus $\vec{k}$ Effective Band Structure from Supercell Calculations on Alloys and Impurities. Phys. Rev. B 2012, 85 (8), 085201. https://doi.org/10.1103/PhysRevB.85.085201.
+
+## `easyunfold` Citation
+
+If you use `easyunfold` in your work, please cite:
+- B. Zhu, S. R. Kavanagh & D. O. Scanlon, (2024). easyunfold: A Python package for unfolding electronic band structures. Journal of Open Source Software, 9(93), 5974, https://doi.org/10.21105/joss.05974