From b57f477c38391295712a9efeb10672d4752916ff Mon Sep 17 00:00:00 2001 From: Kisung Kang Date: Wed, 19 Jun 2024 10:19:09 +0200 Subject: [PATCH] so3krates| skin control --- libs/lib_input.py | 1 + libs/lib_load_model.py | 2 +- libs/lib_util.py | 2 +- 3 files changed, 3 insertions(+), 2 deletions(-) diff --git a/libs/lib_input.py b/libs/lib_input.py index 0816638..cfe10d7 100644 --- 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 index c0b8dd7..1813ffd 100644 --- 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 index d9dcd37..69d90b6 100644 --- 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: