def test_get_labels_reduced(self):
a = LocalCoulombMatrix(max_occupancy=1, use_reduced=True)
X = a.fit_transform([METHANE])
labels = a.get_labels()
self.assertEqual(X.shape[2], len(labels))
expected = ('local-coul_0-0', 'local-coul_0-1', 'local-coul_1-1')
self.assertEqual(labels, expected)
def test_get_labels_reduced(self):
a = LocalCoulombMatrix(max_occupancy=1, use_reduced=True)
X = a.fit_transform([METHANE])
labels = a.get_labels()
self.assertEqual(X.shape[2], len(labels))
expected = ('local-coul_0-0', 'local-coul_0-1', 'local-coul_1-1')
self.assertEqual(labels, expected)
def test_fit_transform(self):
a = LocalCoulombMatrix(max_occupancy=1)
m = a.fit_transform([METHANE, MID])
try:
mm = [numpy.linalg.norm(x) for x in (BASE_LOCAL_COULOMB - m)]
numpy.testing.assert_array_almost_equal(mm, [0.0, 0.0])
except AssertionError as e:
self.fail(e)
def test_fit_transform(self):
a = LocalCoulombMatrix(max_occupancy=1)
m = a.fit_transform([METHANE, MID])
try:
mm = [numpy.linalg.norm(x) for x in (BASE_LOCAL_COULOMB - m)]
numpy.testing.assert_array_almost_equal(
mm,
[0.0, 0.0])
except AssertionError as e:
self.fail(e)