added tests

src/openqdc/utils/preprocess.py

@@ -0,0 +1,56 @@
+import click
+import numpy as np
+from loguru import logger
+
+from openqdc import datasets
+
+options = [
+    datasets.ANI1,
+    datasets.ANI1CCX,
+    datasets.ANI1X,
+    datasets.COMP6,
+    datasets.DESS,
+    datasets.GDML,
+    datasets.GEOM,
+    datasets.ISO17,
+    datasets.Molecule3D,
+    datasets.NablaDFT,
+    datasets.OrbnetDenali,
+    datasets.PCQM_B3LYP,
+    datasets.PCQM_PM6,
+    datasets.QM7X,
+    datasets.QMugs,
+    datasets.SN2RXN,
+    datasets.SolvatedPeptides,
+    datasets.Spice,
+    datasets.TMQM,
+    datasets.Transition1X,
+    datasets.WaterClusters,
+]
+
+options_map = {d.__name__: d for d in options}
+
+
+@click.command()
+@click.option("--dataset", "-d", type=str, default="ani1", help="Dataset name or index.")
+def preprocess(dataset):
+    if dataset not in options_map:
+        dataset_id = int(dataset)
+
+    data_class = options[dataset_id]
+    data_class().preprocess()
+    data = data_class()
+    logger.info(f"Preprocessing {data.__name__}")
+
+    n = len(data)
+    for i in np.random.choice(n, 3, replace=False):
+        x = data[i]
+        print(x.name, x.subset, end=" ")
+        for k in x:
+            if x[k] is not None:
+                print(k, x[k].shape, end=" ")
+        print()
+
+
+if __name__ == "__main__":
+    preprocess()

tests/test_import.py

@@ -0,0 +1,2 @@
+def test_open_qdc():
+    import openQDC  # noqa