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Unverified Commit a69b2190 authored by zcxzcx1's avatar zcxzcx1 Committed by GitHub
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Delete modules directory

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modules/__init__.py deleted 100644 → 0
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from typing import Callable, Dict, Optional, Type
import torch
from .blocks import (
AtomicEnergiesBlock,
EquivariantProductBasisBlock,
InteractionBlock,
LinearDipoleReadoutBlock,
LinearNodeEmbeddingBlock,
LinearReadoutBlock,
NonLinearDipoleReadoutBlock,
NonLinearReadoutBlock,
RadialEmbeddingBlock,
RealAgnosticAttResidualInteractionBlock,
RealAgnosticDensityInteractionBlock,
RealAgnosticDensityResidualInteractionBlock,
RealAgnosticInteractionBlock,
RealAgnosticResidualInteractionBlock,
ScaleShiftBlock,
)
from .loss import (
DipoleSingleLoss,
UniversalLoss,
WeightedEnergyForcesDipoleLoss,
WeightedEnergyForcesL1L2Loss,
WeightedEnergyForcesLoss,
WeightedEnergyForcesStressLoss,
WeightedEnergyForcesVirialsLoss,
WeightedForcesLoss,
WeightedHuberEnergyForcesStressLoss,
)
from .models import MACE, AtomicDipolesMACE, EnergyDipolesMACE, ScaleShiftMACE
from .radial import BesselBasis, GaussianBasis, PolynomialCutoff, ZBLBasis
from .symmetric_contraction import SymmetricContraction
from .utils import (
compute_avg_num_neighbors,
compute_fixed_charge_dipole,
compute_mean_rms_energy_forces,
compute_mean_std_atomic_inter_energy,
compute_rms_dipoles,
compute_statistics,
)
interaction_classes: Dict[str, Type[InteractionBlock]] = {
"RealAgnosticResidualInteractionBlock": RealAgnosticResidualInteractionBlock,
"RealAgnosticAttResidualInteractionBlock": RealAgnosticAttResidualInteractionBlock,
"RealAgnosticInteractionBlock": RealAgnosticInteractionBlock,
"RealAgnosticDensityInteractionBlock": RealAgnosticDensityInteractionBlock,
"RealAgnosticDensityResidualInteractionBlock": RealAgnosticDensityResidualInteractionBlock,
}
scaling_classes: Dict[str, Callable] = {
"std_scaling": compute_mean_std_atomic_inter_energy,
"rms_forces_scaling": compute_mean_rms_energy_forces,
"rms_dipoles_scaling": compute_rms_dipoles,
}
gate_dict: Dict[str, Optional[Callable]] = {
"abs": torch.abs,
"tanh": torch.tanh,
"silu": torch.nn.functional.silu,
"None": None,
}
__all__ = [
"AtomicEnergiesBlock",
"RadialEmbeddingBlock",
"ZBLBasis",
"LinearNodeEmbeddingBlock",
"LinearReadoutBlock",
"EquivariantProductBasisBlock",
"ScaleShiftBlock",
"LinearDipoleReadoutBlock",
"NonLinearDipoleReadoutBlock",
"InteractionBlock",
"NonLinearReadoutBlock",
"PolynomialCutoff",
"BesselBasis",
"GaussianBasis",
"MACE",
"ScaleShiftMACE",
"AtomicDipolesMACE",
"EnergyDipolesMACE",
"WeightedEnergyForcesLoss",
"WeightedForcesLoss",
"WeightedEnergyForcesVirialsLoss",
"WeightedEnergyForcesStressLoss",
"DipoleSingleLoss",
"WeightedEnergyForcesDipoleLoss",
"WeightedHuberEnergyForcesStressLoss",
"UniversalLoss",
"WeightedEnergyForcesL1L2Loss",
"SymmetricContraction",
"interaction_classes",
"compute_mean_std_atomic_inter_energy",
"compute_avg_num_neighbors",
"compute_statistics",
"compute_fixed_charge_dipole",
]
modules/blocks.py deleted 100644 → 0
View file @ d47e8ba0
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