Create test_cgcnn_inference.py

tests/scoring/test_cgcnn_inference.py

@@ -0,0 +1,12 @@
+from pytest import mark
+from mofa.scoring.raspa import RASPARunner
+from ase.io import read
+from pathlib import Path
+
+
+@mark.parametrize('extxyz_name', ['test-zn'])
+def test_run_cgcnn_pred_wrapper_serial(extxyz_name, cif_dir, tmpdir):
+    my_ase_mofs = [read(Path(datadir) / x, format="cif") for x in os.listdir(datadir) if x.endswith(".cif")]
+    pred, std = run_cgcnn_pred_wrapper_serial(my_ase_mofs, manual_batch_size=7, ncpus_to_load_data=1)
+    assert len(pred) == len(my_ase_mofs)
+    assert len(std) == len(my_ase_mofs)