diff --git a/molpipeline/estimators/chemprop/lightning_wrapper.py b/molpipeline/estimators/chemprop/lightning_wrapper.py index e1990960..5f4343c9 100644 --- a/molpipeline/estimators/chemprop/lightning_wrapper.py +++ b/molpipeline/estimators/chemprop/lightning_wrapper.py @@ -32,7 +32,7 @@ def get_enable_progress_bar(trainer: pl.Trainer) -> bool: return False -def get_device(trainer: pl.Trainer) -> str | Accelerator: +def get_device(trainer: pl.Trainer) -> str: """Get the device used by the lightning trainer. Parameters @@ -44,15 +44,28 @@ def get_device(trainer: pl.Trainer) -> str | Accelerator: ------- str The device used by the lightning trainer. + + Raises + ------ + NotImplementedError + If the accelerator type is not supported. Currently only GOU and CPU is supported. + ValueError + If pytorch_lightning is used instead of lightning. Please use from lightning import pytorch as pl, instead of import pytorch_lightning as pl. + """ - devices: str | Accelerator + if isinstance(trainer.accelerator, str): + return trainer.accelerator if isinstance(trainer.accelerator, CPUAccelerator): - devices = "cpu" - elif isinstance(trainer.accelerator, CUDAAccelerator): - devices = "gpu" - else: - devices = trainer.accelerator - return devices + return "cpu" + if isinstance(trainer.accelerator, CUDAAccelerator): + return "gpu" + if isinstance(trainer.accelerator, Accelerator): + raise NotImplementedError( + "The accelerator type is not supported. Currently only gpu and cpu accelerators are supported." + ) + raise ValueError( + "Unsupported accelerator type, please use from lightning import pytorch as pl, instead of import pytorch_lightning as pl." + ) TRAINER_DEFAULT_PARAMS = { diff --git a/pyproject.toml b/pyproject.toml index 2eb94220..42f8514c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -216,6 +216,7 @@ dev = [ "pydocstyle>=6.3.0", "pylint>=3.3.6", "pyright>=1.1.399", + "pytorch-lightning>=2.5.1.post0", "rdkit-stubs>=0.8", "ruff>=0.11.4", ] diff --git a/test_extras/test_chemprop/test_chemprop_pipeline.py b/test_extras/test_chemprop/test_chemprop_pipeline.py index da41cde5..d713476c 100644 --- a/test_extras/test_chemprop/test_chemprop_pipeline.py +++ b/test_extras/test_chemprop/test_chemprop_pipeline.py @@ -525,3 +525,36 @@ def test_prediction(self) -> None: mols, test_data_df["Label"].to_numpy(), ) + + +class TestChempropModelTrainerInit(unittest.TestCase): + """Test the Chemprop model initialization.""" + + def test_chemprop_model_init(self) -> None: + """Test the Chemprop model initialization.""" + trainer = pl.Trainer( + accelerator="cpu", + ) + mpnn = MPNN( + message_passing=BondMessagePassing(), + agg=SumAggregation(), + predictor=BinaryClassificationFFN(), + ) + chemprop_model = ChempropModel(model=mpnn, lightning_trainer=trainer) + self.assertIsInstance(chemprop_model, ChempropModel) + self.assertIsInstance(chemprop_model.lightning_trainer.accelerator, pl.accelerators.cpu.CPUAccelerator) + + def test_wrong_import_init(self) -> None: + """Test the Che mprop model initialization with wrong import.""" + import pytorch_lightning as pl # noqa # pylint: disable=redefined-outer-name, import-outside-toplevel + trainer = pl.Trainer( + accelerator="cpu", + ) + mpnn = MPNN( + message_passing=BondMessagePassing(), + agg=SumAggregation(), + predictor=BinaryClassificationFFN(), + ) + with self.assertRaises(ValueError): + # This should raise a ValueError because ChempropModel expects lightning.pytorch 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