Parabolic

docs/generate_rst.py

@@ -1,6 +1,5 @@
 #!/usr/bin/env python3
-"""
-Generate Sphinx-ready .rst files
+"""Generate Sphinx-ready .rst files
 
 Used instead of Sphinx to avoid importing broken or expensive dependecies
 
@@ -147,7 +146,7 @@ def extract_module_info(py_path: Path, module_name: str) -> ModuleInfo:
     try:
         tree = ast.parse(src)
     except SyntaxError:
-        return ModuleInfo(module_name, py_path, None, [], [], None, [],)
+        return ModuleInfo(module_name, py_path, None, [], [], None, [])
 
     mdoc = ast.get_docstring(tree)
     classes: list[ClassInfo] = []

qstack/qml/b2r2.py

@@ -5,6 +5,7 @@
 """
 
 import itertools
+from dataclasses import dataclass
 from types import SimpleNamespace
 import numpy as np
 from scipy.special import erf
@@ -13,6 +14,12 @@
 
 defaults = SimpleNamespace(rcut=3.5, gridspace=0.03)
 
+@dataclass
+class Reaction:
+    """Utility reaction-storing class for Inner workings of B2R2."""
+    reactants: list  # lists of Mol-like objects (that have .positions (in Å) and .charges attributes)
+    products: list
+
 
 def get_bags(unique_ncharges):
     """Generate all unique element pair combinations including self-interactions.