add datamodule

ThermalSolver/data_module.py

@@ -0,0 +1,90 @@
+import torch
+from tqdm import tqdm
+from lightning import LightningDataModule
+from datasets import load_dataset
+from torch_geometric.data import Data
+from torch_geometric.loader import DataLoader
+
+
+class GraphDataModule(LightningDataModule):
+    def __init__(
+        self,
+        hf_repo: str,
+        split_name: str,
+        train_size: float = 0.8,
+        val_size: float = 0.1,
+        test_size: float = 0.1,
+        batch_size: int = 32,
+    ):
+        super().__init__()
+        self.hf_repo = hf_repo
+        self.split_name = split_name
+        self.dataset = None
+        self.geometry = None
+        self.train_size = train_size
+        self.val_size = val_size
+        self.test_size = test_size
+        self.batch_size = batch_size
+
+    def prepare_data(self):
+        hf_dataset = load_dataset(self.hf_repo, name="snapshots")[
+            self.split_name
+        ]
+        self.geometry = load_dataset(self.hf_repo, name="geometry")[
+            self.split_name
+        ]
+        edge_index = torch.tensor(
+            self.geometry["edge_index"][0], dtype=torch.int32
+        )
+        pos = torch.tensor(self.geometry["points"][0], dtype=torch.float32)[
+            :, :2
+        ]
+        self.data = [
+            self._build_dataset(
+                torch.tensor(snapshot["conductivity"], dtype=torch.float32),
+                torch.tensor(snapshot["boundary_values"], dtype=torch.float32),
+                torch.tensor(snapshot["temperature"], dtype=torch.float32),
+                edge_index.T,
+                pos,
+            )
+            for snapshot in tqdm(hf_dataset, desc="Building graphs")
+        ]
+
+    def _build_dataset(
+        self, conductivity, boundary_vales, temperature, edge_index, pos
+    ):
+        input_ = torch.stack([conductivity, boundary_vales], dim=1)
+        edge_attr = pos[edge_index[0]] - pos[edge_index[1]]
+        edge_attr = torch.cat(
+            [edge_attr, torch.norm(edge_attr, dim=1).unsqueeze(-1)], dim=1
+        )
+
+        return Data(
+            x=input_,
+            edge_index=edge_index,
+            pos=pos,
+            edge_attr=edge_attr,
+            y=temperature,
+        )
+
+    def setup(self, stage=None):
+        n = len(self.data)
+        train_end = int(n * self.train_size)
+        val_end = train_end + int(n * self.val_size)
+
+        if stage == "fit" or stage is None:
+            self.train_data = self.data[:train_end]
+            self.val_data = self.data[train_end:val_end]
+        if stage == "test" or stage is None:
+            self.test_data = self.data[val_end:]
+
+    def train_dataloader(self):
+        return DataLoader(
+            self.train_data, batch_size=self.batch_size, shuffle=True
+        )
+
+    def val_dataloader(self):
+        return DataLoader(self.val_data, batch_size=self.batch_size)
+
+    def test_dataloader(self):
+        return DataLoader(self.test_data, batch_size=self.batch_size)

tests/test_datamodule.py

@@ -0,0 +1,13 @@
+from ThermalSolver.data_module import GraphDataModule
+
+def test_graph_data_module():
+    data_module = GraphDataModule(
+    hf_repo="SISSAmathLab/thermal-conduction",
+    split_name="pytest",
+    train_size=0.8,
+    val_size=0.1,
+    test_size=0.1,
+    batch_size=32,
+    )
+    data_module.prepare_data()
+    data_module.setup("fit")