minor fix

keysongkang · Jun 19, 2024 · 9eedc9d · 9eedc9d
1 parent 5da8bd7
commit 9eedc9d
Show file tree

Hide file tree

Showing 2 changed files with 2 additions and 1 deletion.
diff --git a/libs/lib_load_model.py b/libs/lib_load_model.py
@@ -37,7 +37,7 @@ def load_model(inputs):
                 from glp import instantiate
                 from glp.ase import Calculator
                 potential_dict = {"mlff": {"folder": f"{workpath}/deployed-model_{index_nmodel}_{index_nstep}"}}
-                get_calculator = instantiate.get_calculator(potential_dict, {"heat_flux_unfolded": {"skin": 1.0}})
+                get_calculator = instantiate.get_calculator(potential_dict, {"atom_pair": {"skin": 0.1}})
                 inputs.calc_MLIP.append(Calculator(get_calculator))
 
     # Check the termination signal

diff --git a/scripts/utils.py b/scripts/utils.py
@@ -231,6 +231,7 @@ def split_son(num_split, E_gs, harmonic_F=False):
         single_print(f'[split_son]\tharmoic_F = True: Harmonic term will be excluded')
 
     # take any inputs converted it to float
+    E_gs = str(E_gs)
     E_gs = eval(E_gs)
 
     single_print(f'[split_son]\tRead trajectory.son file')