Merge pull request #126 from CCPBioSim/30-averaging-over-molecules-of-the-same-type

Refactor entropy calculations: switch to per-timestep computation with molecule-type grouping

Author: harryswift01

CodeEntropy/config/arg_config_manager.py

@@ -64,6 +64,11 @@
         "help": "If set to False, disables the calculation of water entropy",
         "default": True,
     },
+    "grouping": {
+        "type": str,
+        "help": "How to group molecules for averaging",
+        "default": "each",
+    },
 }