import logging import os import sys from pathlib import Path import numpy as np import torch PROJECT_ROOT = Path(__file__).resolve().parents[1] sys.path.insert(0, str(PROJECT_ROOT)) from model.meshgraphnet import MeshGraphNet from onescience.utils.YParams import YParams from onescience.launch.utils import load_checkpoint from fake_data import build_cylinder_flow_datapipe def build_model(model_params, device): mlp_act = "silu" if model_params.recompute_activation else "relu" return MeshGraphNet( input_dim_nodes=model_params.num_input_features, input_dim_edges=model_params.num_edge_features, output_dim=model_params.num_output_features, processor_size=model_params.processor_size, hidden_dim_processor=model_params.hidden_dim_processor, num_layers_node_processor=model_params.num_layers_node_processor, num_layers_edge_processor=model_params.num_layers_edge_processor, hidden_dim_node_encoder=model_params.hidden_dim_node_encoder, hidden_dim_edge_encoder=model_params.hidden_dim_edge_encoder, hidden_dim_node_decoder=model_params.hidden_dim_node_decoder, mlp_activation_fn=mlp_act, do_concat_trick=model_params.do_concat_trick, num_processor_checkpoint_segments=model_params.num_processor_checkpoint_segments, recompute_activation=model_params.recompute_activation, ).to(device) def resolve_device(device_name: str): if device_name == "cpu": return torch.device("cpu") if device_name in ("cuda", "gpu"): if not torch.cuda.is_available(): raise RuntimeError("Config requested cuda device, but torch.cuda.is_available() is false.") return torch.device("cuda:0") return torch.device("cuda:0" if torch.cuda.is_available() else "cpu") def main(): os.chdir(PROJECT_ROOT) logging.basicConfig(level=logging.INFO, format="%(asctime)s - %(levelname)s - %(message)s") logger = logging.getLogger("mesh_graph_net.inference") config_path = PROJECT_ROOT / "config" / "config.yaml" cfg_model = YParams(config_path, "model") cfg_data = YParams(config_path, "datapipe") cfg_train = YParams(config_path, "training") cfg_inference = YParams(config_path, "inference") model_params = cfg_model.specific_params[cfg_model.name] device = resolve_device(getattr(cfg_inference, "device", "auto")) logger.info("Using device: %s", device) datapipe = build_cylinder_flow_datapipe( params=cfg_data, distributed=False, project_root=PROJECT_ROOT, ) loader = datapipe.test_dataloader() model = build_model(model_params, device) checkpoint_dir = PROJECT_ROOT / getattr(cfg_inference, "checkpoint_dir", cfg_train.checkpoint_dir) epoch = load_checkpoint(checkpoint_dir, models=model, device=device) if epoch == 0: logger.warning("No checkpoint found in %s; running with randomly initialized weights", checkpoint_dir) model.eval() predictions, targets = [], [] with torch.no_grad(): for batch in loader: graph = batch[0] if isinstance(batch, (tuple, list)) else batch graph = graph.to(device) pred = model(graph.ndata["x"], graph.edata["x"], graph) predictions.append(pred.cpu().numpy()) targets.append(graph.ndata["y"].cpu().numpy()) output_path = PROJECT_ROOT / cfg_inference.output_path output_path.parent.mkdir(parents=True, exist_ok=True) np.savez(output_path, prediction=np.concatenate(predictions, axis=0), target=np.concatenate(targets, axis=0)) logger.info("Saved inference results to %s", output_path) if __name__ == "__main__": main()