Commit b9edb908 authored by Akshay Subramanian's avatar Akshay Subramanian
Browse files

Add unit tests for elemnet featurizer

parent f55f0ffa
Loading
Loading
Loading
Loading
+14 −1
Original line number Diff line number Diff line
@@ -4,7 +4,7 @@ Test featurizers for inorganic crystals.
import unittest
import numpy as np

from deepchem.feat import ElementPropertyFingerprint, SineCoulombMatrix, CGCNNFeaturizer
from deepchem.feat import ElementPropertyFingerprint, SineCoulombMatrix, CGCNNFeaturizer, ElemNetFeaturizer


class TestMaterialFeaturizers(unittest.TestCase):
@@ -83,3 +83,16 @@ class TestMaterialFeaturizers(unittest.TestCase):
    assert graph_features[0].node_features.shape == (1, 92)
    assert graph_features[0].edge_index.shape == (2, 6)
    assert graph_features[0].edge_features.shape == (6, 11)

  def test_elemnet_featurizer(self):
    """
    Test ElemNetFeaturizer.
    """

    featurizer = ElemNetFeaturizer()
    features = featurizer.featurize([self.formula])

    assert features.shape[1] == 86
    assert np.isclose(features[0][13], 0.6666667, atol=0.01)
    assert np.isclose(features[0][38], 0.33333334, atol=0.01)
    assert np.isclose(features.sum(), 1.0, atol=0.01)