Add geom tests

import unittest

import numpy as np

from deepchem.utils import geometry_utils

from deepchem.utils.geometry_utils import unit_vector

from deepchem.utils.geometry_utils import angle_between

from deepchem.utils.geometry_utils import compute_pairwise_distances

    coords2 = np.array([[1, 0, 0], [2, 0, 0], [3, 0, 0]])

    distance = compute_pairwise_distances(coords1, coords2)

    self.assertTrue((distance == [[1, 2, 3], [0, 1, 2]]).all())

  def test_compute_centroid(self):

    N = 10

    coords = np.random.rand(N, 3)

    centroid = geometry_utils.compute_centroid(coords)

    assert centroid.shape == (3,)

  def test_subract_centroid(self):

    N = 10

    coords = np.random.rand(N, 3)

    centroid = geometry_utils.compute_centroid(coords)

    new_coords = geometry_utils.subtract_centroid(coords, centroid)

    assert new_coords.shape == (N, 3)

    new_centroid = geometry_utils.compute_centroid(new_coords)

    assert new_centroid.shape == (3,)

    np.testing.assert_almost_equal(new_centroid, np.zeros_like(new_centroid))