message: Fixed the general tests.
diff: @@ -83,24 +83,24 @@ class GeometryTests(unittest.TestCase):
  expected = np.linalg.norm(positions[0, :] - positions[1, :])
  self.assertTrue(np.allclose(distance, expected))
  - # def test_transformations(self):
  - # """Test that coordinates are correctly transformed from scaled to
  - # cartesian and back again.
  - # """
  - # system = System(
  - # scaled_positions=[[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]],
  - # symbols=["H", "H"],
  - # cell=[
  - # [5, 5, 0],
  - # [0, -5, -5],
  - # [5, 0, 5]
  - # ],
  - # )
  -
  - # orig = np.array([[2, 1.45, -4.8]])
  - # scal = system.to_scaled(orig)
  - # cart = system.to_cartesian(scal)
  - # self.assertTrue(np.allclose(orig, cart))
  + def test_transformations(self):
  + """Test that coordinates are correctly transformed from scaled to
  + cartesian and back again.
  + """
  + system = System(
  + scaled_positions=[[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]],
  + symbols=["H", "H"],
  + cell=[
  + [5, 5, 0],
  + [0, -5, -5],
  + [5, 0, 5]
  + ],
  + )
  +
  + orig = np.array([[2, 1.45, -4.8]])
  + scal = system.to_scaled(orig)
  + cart = system.to_cartesian(scal)
  + self.assertTrue(np.allclose(orig, cart))
  class GaussianTests(unittest.TestCase):
  @@ -176,32 +176,6 @@ class GaussianTests(unittest.TestCase):
  # mpl.show()
  -class BatchTests(unittest.TestCase):
  -
  - # def test_batch_create(self):
  - # """Tests that the batch creation function works as expected.
  - # """
  - # samples = [molecule("H2O"), molecule("C6H6")]
  -
  - # # Test with global descriptor
  - # descriptor = CoulombMatrix(n_atoms_max=12, permutation="sorted_l2")
  - # x = batch_create(descriptor, samples, 2, verbose=False)
  -
  - # # Test with local descriptor
  - # descriptor = SOAP(
  - # atomic_numbers=[1, 6, 8],
  - # rcut=5,
  - # nmax=3,
  - # lmax=3,
  - # sigma=1,
  - # periodic=False,
  - # crossover=True,
  - # average=False,
  - # sparse=True,
  - # )
  - # positions = [[0], [1]]
  - # x = batch_create(descriptor, samples, positions=positions, n_proc=2, verbose=False)
  -
  class ASETests(unittest.TestCase):
  def test_atoms_to_system(self):
  @@ -272,11 +246,10 @@ class SpeciesTests(unittest.TestCase):
  if __name__ == '__main__':
  suites = []
  - # suites.append(unittest.TestLoader().loadTestsFromTestCase(ASETests))
  - # suites.append(unittest.TestLoader().loadTestsFromTestCase(GeometryTests))
  - # suites.append(unittest.TestLoader().loadTestsFromTestCase(GaussianTests))
  - suites.append(unittest.TestLoader().loadTestsFromTestCase(BatchTests))
  - # suites.append(unittest.TestLoader().loadTestsFromTestCase(SpeciesTests))
  + suites.append(unittest.TestLoader().loadTestsFromTestCase(ASETests))
  + suites.append(unittest.TestLoader().loadTestsFromTestCase(GeometryTests))
  + suites.append(unittest.TestLoader().loadTestsFromTestCase(GaussianTests))
  + suites.append(unittest.TestLoader().loadTestsFromTestCase(SpeciesTests))
  alltests = unittest.TestSuite(suites)
  result = unittest.TextTestRunner(verbosity=0).run(alltests)
  