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Author: ss0832

multioptpy/Calculator/ase_calculation_tools.py

@@ -22,6 +22,7 @@
 from multioptpy.Calculator.ase_tools.mace import ASE_MACE
 from multioptpy.Calculator.ase_tools.mopac import ASE_MOPAC
 from multioptpy.Calculator.ase_tools.pygfn0 import ASE_GFN0
+from multioptpy.Calculator.ase_tools.pygfnff import ASE_GFNFF
 from multioptpy.Calculator.ase_tools.gxtb_dev import ASE_gxTB_Dev
 
 
@@ -432,6 +433,15 @@ def setup_calculator(atom_obj, software_type, electric_charge_and_multiplicity,
                              software_type=software_type)
 
         return calc_obj
+    
+    if software_type == "GFN-FF":
+        calc_obj = ASE_GFNFF(atom_obj=atom_obj,
+                             electric_charge_and_multiplicity=electric_charge_and_multiplicity,
+                             software_type=software_type)
+        
+        return calc_obj
+    
+    
     if software_type == "mopac":
         calc_obj = ASE_MOPAC(atom_obj=atom_obj,
                              electric_charge_and_multiplicity=electric_charge_and_multiplicity,

multioptpy/Calculator/ase_tools/pygfnff.py

@@ -0,0 +1,50 @@
+class ASE_GFNFF:
+    """
+    Wrapper class to set up and run GFN-FF calculations via ASE.
+    ref.:
+    - S.Spicher, S.Grimme. Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems (2020), DOI: https://doi.org/10.1002/anie.202004239
+    - A standalone library of the GFN-FF method. https://github.com/pprcht/gfnff/
+    - https://github.com/LiuGaoyong/PyGFNFF
+    """
+    def __init__(self, **kwargs):
+        
+        self.atom_obj = kwargs.get('atom_obj', None)
+        self.electric_charge_and_multiplicity = kwargs.get('electric_charge_and_multiplicity', None)
+        self.software_path = kwargs.get('software_path', None)
+        self.software_type = kwargs.get('software_type', None)
+        
+    def set_calculator(self):
+        """
+        Sets the ASE calculator object utilizing pygfnff.
+        """
+        import pygfnff
+        
+        # While GFN-FF is a force field and topology generation is often automated,
+        # we retain the logic to parse charge to maintain consistency with the
+        # wrapper design pattern. 
+        # Note: Specific support for explicit charge setting depends on the 
+        # underlying PyGFNFF implementation details.
+        charge = 0
+        if self.electric_charge_and_multiplicity is not None:
+            try:
+                # Get charge from [charge, multiplicity] list
+                charge = int(self.electric_charge_and_multiplicity[0])
+            except (IndexError, TypeError, ValueError):
+                print(f"Warning: Could not parse charge from {self.electric_charge_and_multiplicity}. Defaulting to 0.")
+                pass
+        
+        # Instantiate GFNFF calculator.
+        # Based on the provided reference snippet: calculator=GFNFF()
+        # If the specific version of PyGFNFF supports charge argument, it can be passed here.
+        # Assuming standard initialization for now.
+        gfnff_calc = pygfnff.GFNFF()
+        
+        return gfnff_calc
+
+    def run(self):
+        """
+        Attaches the calculator to the atoms object and returns it.
+        """
+        calc_obj = self.set_calculator()
+        self.atom_obj.calc = calc_obj
+        return self.atom_obj