Formatting changes (ac26b304) · Commits · 钟慕尧 / deepchem

deepchem/feat/materials_featurizers.py

+2 −3

Original line number	Diff line number	Diff line
		@@ -135,7 +135,8 @@ class SineCoulombMatrix(Featurizer):
		Returns
		-------
		features: np.ndarray
		2D sine Coulomb matrix, or 1D matrix eigenvalues.
		2D sine Coulomb matrix with shape (max_atoms, max_atoms),
		or 1D matrix eigenvalues with shape (max_atoms,).

		"""

		@@ -244,8 +245,6 @@ class StructureGraphFeaturizer(Featurizer):

		"""

		from pymatgen.analysis.graphs import StructureGraph

		atom_features = np.array([site.specie.Z for site in struct], dtype='int32')

		neighbors = struct.get_all_neighbors(self.radius, include_index=True)

+5 −5

Original line number	Diff line number	Diff line
		@@ -46,7 +46,7 @@ class TestMaterialFeaturizers(unittest.TestCase):
		}]
		}

		def testEPF(self):
		def test_element_property_fingerprint(self):
		"""
		Test Element Property featurizer.
		"""
		@@ -58,18 +58,18 @@ class TestMaterialFeaturizers(unittest.TestCase):
		assert np.allclose(
		features[0][:5], [2.16, 2.58, 0.42, 2.44, 0.29698485], atol=0.1)

		def testSCM(self):
		def test_sine_coulomb_matrix(self):
		"""
		Test SCM featurizer.
		"""

		featurizer = SineCoulombMatrix(1)
		featurizer = SineCoulombMatrix(max_atoms=1)
		features = featurizer.featurize([self.struct_dict])

		assert len(features) == 1
		assert np.isclose(features[0], 1244, atol=.5)

		def testSGF(self):
		def test_structure_graph_featurizer(self):
		"""
		Test StructureGraphFeaturizer.
		"""