iicd/Graph-DiT
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write test code

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This commit is contained in:
mhz 2024-06-26 23:41:37 +02:00
parent a222c514d9
commit 14186fa97f
1 changed files with 17 additions and 2 deletions
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19
graph_dit/main.py
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@ -80,14 +80,18 @@ def main(cfg: DictConfig):
datamodule.prepare_data() datamodule.prepare_data()
dataset_infos = dataset.DataInfos(datamodule=datamodule, cfg=cfg, dataset=datamodule.dataset) dataset_infos = dataset.DataInfos(datamodule=datamodule, cfg=cfg, dataset=datamodule.dataset)
# train_smiles, reference_smiles = datamodule.get_train_smiles() # train_smiles, reference_smiles = datamodule.get_train_smiles()
train_graphs, reference_graphs = datamodule.get_train_graphs()
# get input output dimensions # get input output dimensions
dataset_infos.compute_input_output_dims(datamodule=datamodule) dataset_infos.compute_input_output_dims(datamodule=datamodule)
# train_metrics = TrainMolecularMetricsDiscrete(dataset_infos) train_metrics = TrainMolecularMetricsDiscrete(dataset_infos)
# sampling_metrics = SamplingMolecularMetrics( # sampling_metrics = SamplingMolecularMetrics(
# dataset_infos, train_smiles, reference_smiles # dataset_infos, train_smiles, reference_smiles
# ) # )
sampling_metrics = SamplingGraphMetrics(
dataset_infos, train_graphs, reference_graphs
)
visualization_tools = MolecularVisualization(dataset_infos) visualization_tools = MolecularVisualization(dataset_infos)
model_kwargs = { model_kwargs = {
@ -135,5 +139,16 @@ def main(cfg: DictConfig):
else: else:
trainer.test(model, datamodule=datamodule, ckpt_path=cfg.general.test_only) trainer.test(model, datamodule=datamodule, ckpt_path=cfg.general.test_only)
@hydra.main(
version_base="1.1", config_path="../configs", config_name="config"
)
def test(cfg: DictConfig):
datamodule = dataset.DataModule(cfg)
datamodule.prepare_data()
dataset_infos = dataset.DataInfos(datamodule=datamodule, cfg=cfg, dataset=datamodule.dataset)
train_graphs, reference_graphs = datamodule.get_train_graphs()
dataset_infos.compute_input_output_dims(datamodule=datamodule)
if __name__ == "__main__": if __name__ == "__main__":
main() test()