Install and test updates

Author: jparkpjw

README.md

@@ -43,10 +43,10 @@ Then activate the environment and install the following dependencies:
 
 ```bash
 conda activate diffnets
-conda install -c conda-forge numpy=2.3 scipy=1.16 cython=3.2 pytest=9.0 matplotlib=3.10 pandas=2.3 mdtraj=1.11 mpi4py=4.1
+conda install -c conda-forge numpy=2.3 scipy=1.16 cython=3.2 pytest=9.0 matplotlib=3.10 pandas=2.3 scikit-learn=1.8.0 mdtraj=1.11 mpi4py=4.1
 ```
 
-Next install CUDA-enabled PyTorch:
+Next install CUDA-enabled PyTorch (recommend CUDA 12.1):
 ```bash
 pip install torch==2.2.2 torchvision==0.17.2 torchaudio==2.2.2 --index-url https://download.pytorch.org/whl/cu121
 ```
@@ -89,6 +89,12 @@ Again if no messages pop up, then DiffNets is properly installed!
 
 DiffNets uses sphinx for documentation. They are a work in progress, but can be found [here.](https://diffnets.readthedocs.io/en/latest/)
 
+We use pytest for testing.
+```bash
+cd tests
+pytest
+```
+
 ## Brief tutorial
 
 For a brief tutorial on how to use DiffNets as a command line interface (cli) please visit our documentation page [here.](https://diffnets.readthedocs.io/en/latest/Tutorial.html) We recommend using the CLI to get started with diffnets.

environment.yaml

@@ -11,6 +11,7 @@ dependencies:
   - cython=3.2
   - pytest=9.0
   - matplotlib=3.10
+  - scikit-learn=1.8.0
   - pandas=2.3
   - mpi4py=4.1
   - pip: