def test_crystal_2(data):
cg = CrystalGraphFeaturizer(max_num_nbr=15, radius=10, atom_feature='elements')
tmp = cg.node_features(data[0])
assert isinstance(tmp, torch.Tensor)
assert tmp.shape == (16, 58)
edges, ids = cg.edge_features(data[0])
assert isinstance(edges, torch.Tensor)
assert edges.shape == (16, 15, 51)
assert isinstance(ids, torch.Tensor)
assert ids.shape == (16, 15)
def test_crystal_1(data):
cg = CrystalGraphFeaturizer()
assert cg.feature_labels == ['atom_feature', 'bond_feature']
tmp = cg.node_features(data[0])
assert isinstance(tmp, torch.Tensor)
assert tmp.shape == (16, 92)
edges, ids = cg.edge_features(data[0])
assert isinstance(edges, torch.Tensor)
assert edges.shape == (16, 12, 41)
assert isinstance(ids, torch.Tensor)
assert ids.shape == (16, 12)