Minor refactor

ccinput/calculation.py

@@ -20,6 +20,7 @@
     has_dispersion_parameters,
     warn,
     indexify,
+    get_charge_mult_from_name,
 )
 from ccinput.constants import ATOMIC_NUMBER, SYN_SOFTWARE, BASIS_SET_EXCHANGE_KEY
 
@@ -111,27 +112,7 @@ def __init__(
                     f"Cannot parse the charge and multiplicity from the file name: no file given"
                 )
 
-            if "trication" in file:
-                self.charge = 3
-            elif "dication" in file:
-                self.charge = 2
-            elif "cation" in file:
-                self.charge = 1
-            elif "trianion" in file:
-                self.charge = -3
-            elif "dianion" in file:
-                self.charge = -2
-            elif "anion" in file:
-                self.charge = -1
-            elif "neutral" in file:
-                self.charge = 0
-
-            if "radical" in file or "doublet" in file:
-                self.multiplicity = 2
-            elif "triplet" in file:
-                self.multiplicity = 3
-            elif "singlet" in file:
-                self.multiplicity = 1
+            self.charge, self.multiplicity = get_charge_mult_from_name(file)
 
         self.verify_charge_mult()
         self.constraints = constraints

ccinput/utilities.py

@@ -392,3 +392,32 @@ def get_coord(xyz, ids):
 
 def warn(msg):
     print(f"*** {msg} ***")
+
+
+def get_charge_mult_from_name(name):
+    charge = 0
+    mult = 1
+
+    if "trication" in name:
+        charge = 3
+    elif "dication" in name:
+        charge = 2
+    elif "cation" in name:
+        charge = 1
+    elif "trianion" in name:
+        charge = -3
+    elif "dianion" in name:
+        charge = -2
+    elif "anion" in name:
+        charge = -1
+    elif "neutral" in name:
+        charge = 0
+
+    if "radical" in name or "doublet" in name:
+        mult = 2
+    elif "triplet" in name:
+        mult = 3
+    elif "singlet" in name:
+        mult = 1
+
+    return charge, mult