Merge branch 'master' into pymatgen_refactor

README.md

@@ -37,7 +37,7 @@ See the docs [Installation](https://doped.readthedocs.io/en/latest/Installation.
 
 
 ## `ShakeNBreak`
-As shown in the example notebook, it is highly recommended to use the [`ShakeNBreak`](https://shakenbreak.readthedocs.io/en/latest/) approach when calculating point defects in solids, to ensure you have identified the groundstate structures of your defects. As detailed in the [theory paper](https://arxiv.org/abs/2207.09862), skipping this step can result in drastically incorrect formation energies, transition levels, carrier capture (basically any property associated with defects). This approach is followed in the [doped example notebook](https://github.com/SMTG-UCL/doped/blob/master/dope_Example_Notebook.ipynb), with a more in-depth explanation and tutorial given on the [ShakeNBreak](https://shakenbreak.readthedocs.io/en/latest/) website.
+As shown in the example notebook, it is highly recommended to use the [`ShakeNBreak`](https://shakenbreak.readthedocs.io/en/latest/) approach when calculating point defects in solids, to ensure you have identified the groundstate structures of your defects. As detailed in the [theory paper](https://arxiv.org/abs/2207.09862), skipping this step can result in drastically incorrect formation energies, transition levels, carrier capture (basically any property associated with defects). This approach is followed in the [doped example notebook](https://github.com/SMTG-UCL/doped/blob/master/dope_workflow_example.ipynb), with a more in-depth explanation and tutorial given on the [ShakeNBreak](https://shakenbreak.readthedocs.io/en/latest/) website.
 
 Summary GIF:
 ![ShakeNBreak Summary](docs/SnB_Supercell_Schematic_PES_2sec_Compressed.gif)

pyproject.toml

@@ -27,6 +27,16 @@ dependencies = [
     "pandas",
 ]
 
+[project.optional-dependencies]
+tests = ["pytest"]
+analysis = [
+    "easyunfold",
+    "py-sc-fermi",
+    "sumo",
+    "nonrad",
+    #"CarrierCapture.jl"
+]
+
 [project.urls]
 "Homepage" = "https://github.com/SMTG-UCL/doped"