Bug fix and add additional tests for Dataset and DataModule (#517)

tests/test_data/test_data_module.py

@@ -238,3 +238,94 @@ def test_dataloader_labels(input_, output_, automatic_batching):
         assert data["data"]["input"].labels == ["u", "v", "w"]
     assert isinstance(data["data"]["target"], torch.Tensor)
     assert data["data"]["target"].labels == ["u", "v", "w"]
+
+
+def test_get_all_data():
+    input = torch.stack([torch.zeros((1,)) + i for i in range(1000)])
+    target = input
+
+    problem = SupervisedProblem(input, target)
+    datamodule = PinaDataModule(
+        problem,
+        train_size=0.7,
+        test_size=0.2,
+        val_size=0.1,
+        batch_size=64,
+        shuffle=False,
+        repeat=False,
+        automatic_batching=None,
+        num_workers=0,
+        pin_memory=False,
+    )
+    datamodule.setup("fit")
+    datamodule.setup("test")
+    assert len(datamodule.train_dataset.get_all_data()["data"]["input"]) == 700
+    assert torch.isclose(
+        datamodule.train_dataset.get_all_data()["data"]["input"], input[:700]
+    ).all()
+    assert len(datamodule.val_dataset.get_all_data()["data"]["input"]) == 100
+    assert torch.isclose(
+        datamodule.val_dataset.get_all_data()["data"]["input"], input[900:]
+    ).all()
+    assert len(datamodule.test_dataset.get_all_data()["data"]["input"]) == 200
+    assert torch.isclose(
+        datamodule.test_dataset.get_all_data()["data"]["input"], input[700:900]
+    ).all()
+
+
+def test_input_propery_tensor():
+    input = torch.stack([torch.zeros((1,)) + i for i in range(1000)])
+    target = input
+
+    problem = SupervisedProblem(input, target)
+    datamodule = PinaDataModule(
+        problem,
+        train_size=0.7,
+        test_size=0.2,
+        val_size=0.1,
+        batch_size=64,
+        shuffle=False,
+        repeat=False,
+        automatic_batching=None,
+        num_workers=0,
+        pin_memory=False,
+    )
+    datamodule.setup("fit")
+    datamodule.setup("test")
+    input_ = datamodule.input
+    assert isinstance(input_, dict)
+    assert isinstance(input_["train"], dict)
+    assert isinstance(input_["val"], dict)
+    assert isinstance(input_["test"], dict)
+    assert torch.isclose(input_["train"]["data"], input[:700]).all()
+    assert torch.isclose(input_["val"]["data"], input[900:]).all()
+    assert torch.isclose(input_["test"]["data"], input[700:900]).all()
+
+
+def test_input_propery_graph():
+    problem = SupervisedProblem(input_graph, output_graph)
+    datamodule = PinaDataModule(
+        problem,
+        train_size=0.7,
+        test_size=0.2,
+        val_size=0.1,
+        batch_size=64,
+        shuffle=False,
+        repeat=False,
+        automatic_batching=None,
+        num_workers=0,
+        pin_memory=False,
+    )
+    datamodule.setup("fit")
+    datamodule.setup("test")
+    input_ = datamodule.input
+    assert isinstance(input_, dict)
+    assert isinstance(input_["train"], dict)
+    assert isinstance(input_["val"], dict)
+    assert isinstance(input_["test"], dict)
+    assert isinstance(input_["train"]["data"], list)
+    assert isinstance(input_["val"]["data"], list)
+    assert isinstance(input_["test"]["data"], list)
+    assert len(input_["train"]["data"]) == 70
+    assert len(input_["val"]["data"]) == 10
+    assert len(input_["test"]["data"]) == 20

tests/test_data/test_graph_dataset.py

@@ -31,7 +31,7 @@ conditions_dict_single = {
 max_conditions_lengths_single = {"data": 100}
 
 # Problem with multiple conditions
-conditions_dict_single_multi = {
+conditions_dict_multi = {
     "data_1": {
         "input": input_,
         "target": output_,
@@ -49,7 +49,7 @@ max_conditions_lengths_multi = {"data_1": 100, "data_2": 50}
     "conditions_dict, max_conditions_lengths",
     [
         (conditions_dict_single, max_conditions_lengths_single),
-        (conditions_dict_single_multi, max_conditions_lengths_multi),
+        (conditions_dict_multi, max_conditions_lengths_multi),
     ],
 )
 def test_constructor(conditions_dict, max_conditions_lengths):
@@ -66,7 +66,7 @@ def test_constructor(conditions_dict, max_conditions_lengths):
     "conditions_dict, max_conditions_lengths",
     [
         (conditions_dict_single, max_conditions_lengths_single),
-        (conditions_dict_single_multi, max_conditions_lengths_multi),
+        (conditions_dict_multi, max_conditions_lengths_multi),
     ],
 )
 def test_getitem(conditions_dict, max_conditions_lengths):
@@ -110,3 +110,29 @@ def test_getitem(conditions_dict, max_conditions_lengths):
         ]
     )
     assert all([d["input"].edge_attr.shape[0] == 1200 for d in data.values()])
+
+
+def test_input_single_condition():
+    dataset = PinaDatasetFactory(
+        conditions_dict_single,
+        max_conditions_lengths=max_conditions_lengths_single,
+        automatic_batching=True,
+    )
+    input_ = dataset.input
+    assert isinstance(input_, dict)
+    assert isinstance(input_["data"], list)
+    assert all([isinstance(d, Data) for d in input_["data"]])
+
+
+def test_input_multi_condition():
+    dataset = PinaDatasetFactory(
+        conditions_dict_multi,
+        max_conditions_lengths=max_conditions_lengths_multi,
+        automatic_batching=True,
+    )
+    input_ = dataset.input
+    assert isinstance(input_, dict)
+    assert isinstance(input_["data_1"], list)
+    assert all([isinstance(d, Data) for d in input_["data_1"]])
+    assert isinstance(input_["data_2"], list)
+    assert all([isinstance(d, Data) for d in input_["data_2"]])