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| from __future__ import annotations | |
| from pathlib import Path | |
| import torch | |
| import yaml | |
| from ase import Atoms | |
| from ase.calculators.calculator import Calculator, all_changes | |
| from huggingface_hub import PyTorchModelHubMixin | |
| from torch import nn | |
| # from torch_geometric.data import Data | |
| with open(Path(__file__).parent / "registry.yaml", encoding="utf-8") as f: | |
| REGISTRY = yaml.safe_load(f) | |
| class MLIP( | |
| nn.Module, | |
| PyTorchModelHubMixin, | |
| tags=["atomistic-simulation", "MLIP"], | |
| ): | |
| def __init__(self, model: nn.Module) -> None: | |
| super().__init__() | |
| self.model = model | |
| def forward(self, x): | |
| return self.model(x) | |
| class MLIPCalculator(MLIP, Calculator): | |
| name: str | |
| implemented_properties: list[str] = ["energy", "forces", "stress"] | |
| def __init__( | |
| self, | |
| model, | |
| # ASE Calculator | |
| restart=None, | |
| atoms=None, | |
| directory=".", | |
| calculator_kwargs: dict = {}, | |
| ): | |
| MLIP.__init__(self, model=model) # Initialize MLIP part | |
| Calculator.__init__( | |
| self, restart=restart, atoms=atoms, directory=directory, **calculator_kwargs | |
| ) # Initialize ASE Calculator part | |
| # Additional initialization if needed | |
| # self.name: str = self.__class__.__name__ | |
| # self.device = device or torch.device( | |
| # "cuda" if torch.cuda.is_available() else "cpu" | |
| # ) | |
| # self.model: MLIP = MLIP.from_pretrained(model_path, map_location=self.device) | |
| # self.implemented_properties = ["energy", "forces", "stress"] | |
| def calculate( | |
| self, | |
| atoms: Atoms, | |
| properties: list[str], | |
| system_changes: list = all_changes, | |
| ): | |
| """Calculate energies and forces for the given Atoms object""" | |
| super().calculate(atoms, properties, system_changes) | |
| output = self.forward(atoms) | |
| self.results = {} | |
| if "energy" in properties: | |
| self.results["energy"] = output["energy"].squeeze().item() | |
| if "forces" in properties: | |
| self.results["forces"] = output["forces"].squeeze().cpu().detach().numpy() | |
| if "stress" in properties: | |
| self.results["stress"] = output["stress"].squeeze().cpu().detach().numpy() | |
| def forward(self, x: Atoms) -> dict[str, torch.Tensor]: | |
| """Implement data conversion, graph creation, and model forward pass | |
| Example implementation: | |
| 1. Use `ase.neighborlist.NeighborList` to get neighbor list | |
| 2. Create `torch_geometric.data.Data` object and copy the data | |
| 3. Pass the `Data` object to the model and return the output | |
| """ | |
| raise NotImplementedError | |