change the default grouping configuration to group by molecules rather than each

harryswift01 · harryswift01 · commit b5f44c45e5a3 · 2025-08-14T15:49:56.000+01:00
diff --git a/CodeEntropy/config/arg_config_manager.py b/CodeEntropy/config/arg_config_manager.py
@@ -67,7 +67,7 @@
     "grouping": {
         "type": str,
         "help": "How to group molecules for averaging",
-        "default": "each",
+        "default": "molecules",
     },
 }
 

Original file line number	Diff line number	Diff line change
`@@ -67,7 +67,7 @@`
`67`	`67`	`"grouping": {`
`68`	`68`	`"type": str,`
`69`	`69`	`"help": "How to group molecules for averaging",`
`70`		`- "default": "each",`
	`70`	`+ "default": "molecules",`
`71`	`71`	`},`
`72`	`72`	`}`
`73`	`73`