adding latest calc.py

src/calcs.py

@@ -1,13 +1,49 @@
 from mace.calculators import MACECalculator
+from newtonnet.utils.ase_interface import MLAseCalculator
+from ase import Atoms
 
 
-def calc():
+def calc_mace():
 
     mlcalculator = MACECalculator(
-        #model_paths='/global/home/users/kumaranu/Documents/gpu_jobs/MACE_model.model',
-        model_paths='/global/home/users/kumaranu/Documents/mep_tests/src/MACE_model_cpu.model',
-        #device='cuda',
-        device='cpu',
+        model_paths='/global/home/users/kumaranu/Documents/gpu_jobs/MACE_model.model',
+        #model_paths='/global/home/users/kumaranu/Documents/mep_tests/src/MACE_model_cpu.model',
+        device='cuda',
+        #device='cpu',
         default_dtype="float64",
     )
     return mlcalculator
+
+
+def calc():
+    mlcalculator = MLAseCalculator(
+        model_path=[
+                    '/global/home/users/kumaranu/Documents/NewtonNet/example/predict/training_52/models/best_model_state.tar',
+                    #'/global/home/users/kumaranu/Documents/NewtonNet/example/predict/training_53/models/best_model_state.tar',
+                    #'/global/home/users/kumaranu/Documents/NewtonNet/example/predict/training_54/models/best_model_state.tar',
+                    #'/global/home/users/kumaranu/Documents/NewtonNet/example/predict/training_55/models/best_model_state.tar',
+                   ],    # path to model file, str or list of str
+        settings_path=[
+                       '/global/home/users/kumaranu/Documents/NewtonNet/example/predict/training_52/run_scripts/config0.yml',
+                       #'/global/home/users/kumaranu/Documents/NewtonNet/example/predict/training_53/run_scripts/config2.yml',
+                       #'/global/home/users/kumaranu/Documents/NewtonNet/example/predict/training_54/run_scripts/config1.yml',
+                       #'/global/home/users/kumaranu/Documents/NewtonNet/example/predict/training_55/run_scripts/config3.yml',
+                      ],    # path to configuration file, str or list of str
+        hess_method=None,    # method to calculate hessians. 'autograd', 'fwd_diff', 'cnt_diff', or None (default: 'autograd')
+        # hess_precision=1e-5,    # hessian gradient calculation precision for 'fwd_diff' and 'cnt_diff', ignored otherwise (default: None)
+        disagreement='std',    # method to calculate disagreement among models. 'std', 'std_outlierremoval', 'range':, 'values', or None (default: 'std')
+        device='cuda'   # 'cpu' or list of cuda
+        #device='cpu'   # 'cpu' or list of cuda
+    )
+    return mlcalculator
+
+'''
+h2 = Atoms(numbers=[1, 1], positions=[[0.0, 0.0, 0.0], [0.0, 0.0, 1.0]])
+mlcalculator.calculate(h2)
+
+print(mlcalculator.results['energy'])    # mean of calculated molecular energies, shape (1,)
+print(mlcalculator.results['forces'])    # mean of calculated atomic forces, shape (n_atom, 3)
+print(mlcalculator.results['hessian'])    # mean of calculated atomic Hessian, shape (n_atom, 3, n_atom, 3)
+print(mlcalculator.results['energy_disagreement'])    # disagreement among calculated molecular 
+'''
+