Merge branch 'new' into 'main'

New

See merge request !1

setup.cfg

@@ -15,29 +15,28 @@ classifiers =
 [options]
 packages = find:
 install_requires =
-    biopython
-    h5py
-    gsd<3.3
-    hdbscan
-    ipynb
-    ipynb
-    ipywidgets
-    joblib
-    jupyter
-    matplotlib
-    mdanalysis
-    mdtraj 
-    numba
-    numpy
-    pandas
-    plotly
-    pot
-    pynndescent
-    scipy
-    seaborn
-    statsmodels
-    tqdm
-    umap-learn
+    biopython==1.79
+    h5py==3.7.0
+    gsd==2.5.3
+    hdbscan==0.8.40
+    ipynb==0.5.1
+    ipywidgets==8.0.5
+    joblib==1.1.0
+    jupyter==1.1.1
+    matplotlib==3.5.2
+    MDAnalysis==2.8.0
+    mdtraj==1.10.3
+    numba==0.61.0
+    numpy==1.26.4
+    pandas==2.2.3
+    plotly==6.0.0
+    pot==0.9.5
+    pynndescent==0.5.10
+    scipy==1.15.1
+    seaborn==0.11.2
+    statsmodels==0.14.4
+    tqdm==4.64.0
+    umap-learn==0.5.7
 python_requires = ~=3.8
 include_package_data = True