so3krates| skin control

keysongkang · Jun 19, 2024 · b57f477 · b57f477
1 parent 9eedc9d
commit b57f477
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Showing 3 changed files with 3 additions and 2 deletions.
diff --git a/libs/lib_input.py b/libs/lib_input.py
@@ -222,6 +222,7 @@ def __init__(self, input_file='input.in'):
         # self.outfile_inputs = 'inputs.json'
         self.overwrite_module = '--no-overwrite-module'
         self.ace = '--no-ace'
+        self.skin = 0.01
 
         ##[Constants]
         # kB: float

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, {"atom_pair": {"skin": 0.1}})
+                get_calculator = instantiate.get_calculator(potential_dict, {"atom_pair": {"skin": inputs.skin}})
                 inputs.calc_MLIP.append(Calculator(get_calculator))
 
     # Check the termination signal

diff --git a/libs/lib_util.py b/libs/lib_util.py
@@ -398,7 +398,7 @@ def read_input_file(file_path):
                 'random_index', 'wndex', 'steps', 'loginterval', 'num_calc', 'test_index', 'num_mdl_calc',
                 'printinterval', 'idx_atom', 'l', 'f', 'l_min', 'l_max', 'max_body_order', 'f_body_order',
                 'epochs', 'lr_decay_exp_transition_steps', 'size_batch', 'size_batch_training',
-                'size_batch_validation', 'seed_data', 'seed_training'
+                'size_batch_validation', 'seed_data', 'seed_training', 'skin'
                 ]:
                     value = int(value)
                 else: