# Copyright (c) Microsoft Corporation. # Licensed under the MIT License. import fnmatch import os from dataclasses import asdict, dataclass, field from functools import cached_property from pathlib import Path from typing import Any, Literal, Protocol import numpy as np from huggingface_hub import hf_hub_download from hydra import compose, initialize_config_dir from omegaconf import DictConfig from omegaconf import ListConfig PRETRAINED_MODEL_NAME = Literal[ "mattergen_base", "chemical_system", "space_group", "dft_mag_density", "dft_band_gap", "ml_bulk_modulus", "dft_mag_density_hhi_score", "chemical_system_energy_above_hull", "mp_20_base", ] def _rewrite_vendored_targets(value): """Rewrite upstream Hydra targets when loading an external checkpoint config.""" if isinstance(value, DictConfig): for key in value: value[key] = _rewrite_vendored_targets(value[key]) return value if isinstance(value, ListConfig): for index in range(len(value)): value[index] = _rewrite_vendored_targets(value[index]) return value if isinstance(value, str): if value.startswith("onescience.models.mattergen."): return "model." + value[len("onescience.models.mattergen."):] if value.startswith("mattergen."): if value.startswith("mattergen.common.data."): return "onescience.datapipes.materials.mattergen." + value[len("mattergen.common.data."):] if value.startswith("mattergen.common.gemnet.layers."): return "onescience.modules.layer.mattergen." + value[len("mattergen.common.gemnet.layers."):] if value.startswith("mattergen.property_embeddings."): return "onescience.modules.embedding.mattergen_property_embeddings." + value[len("mattergen.property_embeddings."):] return "model." + value[len("mattergen."):] return value return value def find_local_files(local_path: str, glob: str = "*", relative: bool = False) -> list[str]: """ Find files in the given directory or blob storage path, and return the list of files matching the given glob pattern. If relative is True, the returned paths are relative to the given directory or blob storage path. Args: blob_or_local_path: path to the directory or blob storage path glob: glob pattern to match. By default, all files are returned. relative: whether to return relative paths. By default, absolute paths are returned. Returns: list of paths to files matching the given glob pattern. """ # list all files here, filtering happens in the `fnmatch.filter` step local_files = [x for x in Path(local_path).rglob("*") if os.path.isfile(x)] files_list = [str(x.relative_to(local_path)) if relative else str(x) for x in local_files] return fnmatch.filter(files_list, glob) @dataclass(frozen=True) class MatterGenCheckpointInfo: model_path: str load_epoch: int | Literal["best", "last"] | None = "last" config_overrides: list[str] = field(default_factory=list) split: str = "val" strict_checkpoint_loading: bool = True @classmethod def from_hf_hub( cls, model_name: PRETRAINED_MODEL_NAME, repository_name: str = "microsoft/mattergen", config_overrides: list[str] = None, ): """ Instantiate a MatterGenCheckpointInfo object from a model hosted on the Hugging Face Hub. """ hf_hub_download( repo_id=repository_name, filename=f"checkpoints/{model_name}/checkpoints/last.ckpt" ) config_path = hf_hub_download( repo_id=repository_name, filename=f"checkpoints/{model_name}/config.yaml" ) return cls( model_path=Path(config_path).parent, config_overrides=config_overrides or [], load_epoch="last", ) def as_dict(self) -> dict[str, Any]: d = asdict(self) d["model_path"] = str(self.model_path) # we cannot put Path object in mongo DB return d @classmethod def from_dict(cls, d) -> "MatterGenCheckpointInfo": d = d.copy() d["model_path"] = Path(d["model_path"]) # no longer used if "load_data" in d: del d["load_data"] return cls(**d) @property def config(self) -> DictConfig: with initialize_config_dir(str(self.model_path)): cfg = compose(config_name="config", overrides=self.config_overrides) return _rewrite_vendored_targets(cfg) @cached_property def checkpoint_path(self) -> str: """ Search for checkpoint files in the given directory, and return the path to the checkpoint with the given epoch number or the best checkpoint if load_epoch is "best". "Best" is selected via the lowest validation loss, which is stored in the checkpoint filename. Assumes that the checkpoint filenames are of the form "epoch=1-val_loss=0.1234.ckpt" or 'last.ckpt'. Returns: Path to the checkpoint file to load. """ # look for checkpoints recursively in the given directory or blob storage path. # I.e., if the path is '/path/', we will find .ckpt files in '/path/version_0/checkpoints' # and '/path/version_1/checkpoints', and so on. model_path = str(self.model_path) ckpts = find_local_files(local_path=model_path, glob="*.ckpt") assert len(ckpts) > 0, f"No checkpoints found at {model_path}" if self.load_epoch == "last": assert any( [x.endswith("last.ckpt") for x in ckpts] ), "No last.ckpt found in checkpoints." return [x for x in ckpts if x.endswith("last.ckpt")][0] # Drop last.ckpt to exclude it from the epoch selection ckpts = [x for x in ckpts if not x.endswith("last.ckpt")] # Convert strings to Path to be able to use the .parts attribute ckpt_paths = [Path(x) for x in ckpts] # Extract the epoch number and validation loss from the checkpoint filenames ckpt_epochs = np.array( [ int(ckpt.parts[-1].split(".ckpt")[0].split("-")[0].split("=")[1]) for ckpt in ckpt_paths ] ) ckpt_val_losses = np.array( [ ( float(ckpt.parts[-1].replace(".ckpt", "").split("-")[1].split("=")[1]) if "loss_val" in ckpt.parts[-1] else 99999999.9 ) for ckpt in ckpt_paths ] ) # Determine the matching checkpoint index. if self.load_epoch == "best": ckpt_ix = ckpt_val_losses.argmin() elif isinstance(self.load_epoch, int): assert ( self.load_epoch in ckpt_epochs ), f"Epoch {self.load_epoch} not found in checkpoints." ckpt_ix = (ckpt_epochs == self.load_epoch).nonzero()[0][0].item() else: raise ValueError(f"Unrecognized load_epoch {self.load_epoch}") ckpt = ckpts[ckpt_ix] return ckpt class ProgressCallback(Protocol): def __call__(self, progress: float): """Callback which can be used to report progress on long-running inference. Args: progress: Float between 0 and 1. """ pass