Merge remote-tracking branch 'origin/feat/flexible-multiplicity' into feat/flexible-multiplicity

Author: SchrodingersCattt

.pre-commit-config.yaml

@@ -28,7 +28,7 @@ repos:
 
 # Python
 -   repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.12.4
+    rev: v0.12.5
     hooks:
     - id: ruff
       args: ["--fix"]

dpgen/generator/lib/cp2k.py

@@ -246,11 +246,11 @@ def iterdict(d, out_list, flag=None, indent=0):
 def calculate_multiplicity(atom_names, atom_types, charge=0):
     """
     Calculate the multiplicity based on atom species, quantities, and system charge.
-    
+
     This function provides a basic heuristic for determining multiplicity:
     - Even number of electrons -> singlet (multiplicity = 1)
     - Odd number of electrons -> doublet (multiplicity = 2)
-    
+
     Note: This approach assumes that an odd electron count always results in a doublet state.
     It does not account for systems with multiple unpaired electrons, which can have higher
     multiplicities (e.g., triplet, quartet, etc.). Users should be aware of this limitation