diff --git a/modelforge/potential/ani.py b/modelforge/potential/ani.py index 32da49ae..67019c77 100644 --- a/modelforge/potential/ani.py +++ b/modelforge/potential/ani.py @@ -16,11 +16,6 @@ from modelforge.utils.prop import SpeciesAEV -# if TYPE_CHECKING: -# from modelforge.dataset.dataset import NNPInput -# from .models import PairListOutputs - - def triu_index(num_species: int) -> torch.Tensor: """ Generate a tensor representing the upper triangular indices for species pairs. @@ -110,7 +105,6 @@ def __init__( angle_sections: int, nr_of_supported_elements: int = 7, ): - super().__init__() from modelforge.potential.utils import CosineAttenuationFunction @@ -386,7 +380,6 @@ class ANIInteraction(nn.Module): """ def __init__(self, *, aev_dim: int, activation_function: Type[torch.nn.Module]): - super().__init__() # define atomic neural network atomic_neural_networks = self.intialize_atomic_neural_network( @@ -677,7 +670,6 @@ def __init__( dataset_statistic: Optional[Dict[str, float]] = None, potential_seed: Optional[int] = None, ) -> None: - from modelforge.utils.units import _convert_str_to_unit self.only_unique_pairs = True # NOTE: need to be set before super().__init__ diff --git a/modelforge/potential/models.py b/modelforge/potential/models.py index 27dcd4f2..dd6a5ae1 100644 --- a/modelforge/potential/models.py +++ b/modelforge/potential/models.py @@ -385,12 +385,6 @@ def forward( ) return interacting_outputs - # - # return PairListOutputs( - # pair_indices=pair_indices_within_cutoff, - # d_ij=d_ij[in_cutoff], - # r_ij=r_ij[in_cutoff], - # ) from typing import Callable, Literal, Optional, Union