Merge branch 'development'

Author: rashatwi

mdproptools/structural/cluster_analysis.py

@@ -316,6 +316,16 @@ def get_unique_configurations(
     Returns:
         tuple: a tuple containing the following two dataframes: clusters and
             configurations
+
+    Note:
+        Be advised that the algorithm for identifying unique configurations may not
+        accurately work in the following edge case. It is recommended to check your
+        results when your system satisfies both of these conditions:
+        - One main molecule type is a subset of another, with both types beginning with
+          the same sequence of shared atom types, and
+        - The smaller molecule type (the subset) precedes the larger molecule within
+          the same cluster (this happens when the molecules are not in a decreasing
+          order of their size in the original LAMMPS data/trajectory files)
     """
     working_dir = working_dir or os.getcwd()
 

pyproject.toml

@@ -15,15 +15,18 @@ readme = "README.md"
 license = { text = "MIT" }
 keywords = ["MD", "analysis", "lammps"]
 classifiers = [
-    "Programming Language :: Python :: 3 :: Only",
-    "Programming Language :: Python :: 3.7",
+    "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
     "Development Status :: 3 - Alpha",
     "Intended Audience :: Science/Research",
     "Intended Audience :: Information Technology",
     "Operating System :: OS Independent",
     "Topic :: Scientific/Engineering",
 ]
-requires-python = ">=3.6"
+requires-python = ">=3.9"
 dependencies = [
     "numpy >= 1.21.1",
     "matplotlib >= 3.3.1",