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Author: ss0832

multioptpy/Calculator/ase_tools/fairchem.py

@@ -9,20 +9,23 @@ def __init__(self, **kwargs):
         self.device_mode = kwargs.get('device_mode', "cpu")
         self.software_type = kwargs.get('software_type', None)
         print(f"ASE_FAIRCHEM: software_type = {self.software_type}")
-        
-    
-    def run(self): # fairchem.core: version 2.x.x
         try:
             from fairchem.core import FAIRChemCalculator
+            self.FAIRChemCalculator = FAIRChemCalculator
             from fairchem.core.units.mlip_unit import load_predict_unit
+            self.load_predict_unit = load_predict_unit
         except ImportError:
             raise ImportError("FAIRChem.core modules not found")
+        
+    
+    def run(self): # fairchem.core: version 2.x.x
+        
         # Load the prediction unit
-        predict_unit = load_predict_unit(path=self.software_path, device=self.device_mode)
+        predict_unit = self.load_predict_unit(path=self.software_path, device=self.device_mode)
         print(f"ASE_FAIRCHEM: device_mode = {self.device_mode}")
         print(f"ASE_FAIRCHEM: task_name = {self.task_name}")
         # Set up the FAIRChem calculator
-        fairchem_calc = FAIRChemCalculator(predict_unit=predict_unit, task_name=self.task_name)
+        fairchem_calc = self.FAIRChemCalculator(predict_unit=predict_unit, task_name=self.task_name)
         self.atom_obj.info = {"charge": int(self.electric_charge_and_multiplicity[0]),
                               "spin": int(self.electric_charge_and_multiplicity[1])}
         self.atom_obj.calc = fairchem_calc