try to run the graph, commented sampling codes

graph_dit/main.py

@@ -50,7 +50,6 @@ def get_resume_adaptive(cfg, model_kwargs):
     # Fetch path to this file to get base path
     current_path = os.path.dirname(os.path.realpath(__file__))
     root_dir = current_path.split("outputs")[0]
-
     resume_path = os.path.join(root_dir, cfg.general.resume)
 
     if cfg.model.type == "discrete":
@@ -80,21 +79,21 @@ def main(cfg: DictConfig):
     datamodule = dataset.DataModule(cfg)
     datamodule.prepare_data()
     dataset_infos = dataset.DataInfos(datamodule=datamodule, cfg=cfg)
-    train_smiles, reference_smiles = datamodule.get_train_smiles()
+    # train_smiles, reference_smiles = datamodule.get_train_smiles()
 
     # get input output dimensions
     dataset_infos.compute_input_output_dims(datamodule=datamodule)
-    train_metrics = TrainMolecularMetricsDiscrete(dataset_infos)
+    # train_metrics = TrainMolecularMetricsDiscrete(dataset_infos)
 
-    sampling_metrics = SamplingMolecularMetrics(
-        dataset_infos, train_smiles, reference_smiles
-    )
+    # sampling_metrics = SamplingMolecularMetrics(
+    #     dataset_infos, train_smiles, reference_smiles
+    # )
     visualization_tools = MolecularVisualization(dataset_infos)
 
     model_kwargs = {
         "dataset_infos": dataset_infos,
-        "train_metrics": train_metrics,
-        "sampling_metrics": sampling_metrics,
+        # "train_metrics": train_metrics,
+        # "sampling_metrics": sampling_metrics,
         "visualization_tools": visualization_tools,
     }
 
@@ -110,9 +109,10 @@ def main(cfg: DictConfig):
     model = Graph_DiT(cfg=cfg, **model_kwargs)
     trainer = Trainer(
         gradient_clip_val=cfg.train.clip_grad,
-        accelerator="gpu"
-        if torch.cuda.is_available() and cfg.general.gpus > 0
-        else "cpu",
+        # accelerator="gpu"
+        # if torch.cuda.is_available() and cfg.general.gpus > 0
+        # else "cpu",
+        accelerator="cpu",
         devices=cfg.general.gpus
         if torch.cuda.is_available() and cfg.general.gpus > 0
         else None,