fixed bug in dataset tests

[jnsLs]

PR #781 broke the dataset tests. this PR fixes the latent bug

[Copilot]

Pull request overview

Updates local-only dataset tests to match the post-#781 dataset/datamodule API (construct dataset instances directly, then wrap them in AtomsDataModule and run setup()), while isolating split artifacts in a temporary working directory.

Changes:

• Refactor QM9/MD17/rMD17 tests to use AtomsDataModule(dataset, ...) instead of passing dataset-specific args into dataset constructors/datamodules inconsistently.
• Write split files into tmp_path and call setup() to populate train/val/test subsets and dataloaders.

Suppressed comments (1)

tests/data/test_datasets.py:55

• Same CWD/path interaction as in test_qm9: changing the working directory before resolving test_md17_path can make a relative path point to the wrong location. Resolve the DB path to absolute before chdir() and pass that to MD17.

def test_md17(test_md17_path, tmp_path, monkeypatch):
    monkeypatch.chdir(tmp_path)
    dataset = MD17(test_md17_path, molecule="uracil")
    md17 = AtomsDataModule(

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