message: Fixed wrong assignment of ACSF parameters in the regtests, tests passed before because the swapped parameters were identical.
diff: @@ -127,15 +127,13 @@ class ACSFTests(TestBaseClass, unittest.TestCase):
  def test_features(self):
  """Tests that the correct features are present in the descriptor.
  """
  - eta = 1
  - rs = 0.5
  - kappa = 1
  - eta = 1
  + rs = math.sqrt(2)
  + kappa = math.sqrt(3)
  + eta = math.sqrt(5)
  lmbd = 1
  - zeta = 1
  + zeta = math.sqrt(7)
  # Test against assumed values
  - # print(H2O)
  dist_oh = H2O.get_distance(0, 1)
  dist_hh = H2O.get_distance(0, 2)
  ang_hoh = H2O.get_angle(0, 1, 2) * np.pi / 180.0
  @@ -174,7 +172,7 @@ class ACSFTests(TestBaseClass, unittest.TestCase):
  self.assertAlmostEqual(acsfg3[1, 1], g3_oh)
  # G4
  - desc = ACSF(atomic_numbers=[1, 8], g4_params=[[eta, lmbd, zeta]])
  + desc = ACSF(atomic_numbers=[1, 8], g4_params=[[eta, zeta, lmbd]])
  acsfg4 = desc.create(H2O)
  gauss = np.exp(-eta * (2 * dist_oh * dist_oh + dist_hh * dist_hh)) * g1_ho * g1_hh * g1_ho
  g4_h_ho = np.power(2, 1 - zeta) * np.power((1 + lmbd*np.cos(ang_hho)), zeta) * gauss
  @@ -185,7 +183,7 @@ class ACSFTests(TestBaseClass, unittest.TestCase):
  self.assertAlmostEqual(acsfg4[1, 2], g4_o_hh)
  # G5
  - desc = ACSF(atomic_numbers=[1, 8], g5_params=[[eta, lmbd, zeta]])
  + desc = ACSF(atomic_numbers=[1, 8], g5_params=[[eta, zeta, lmbd]])
  acsfg5 = desc.create(H2O)
  gauss = np.exp(-eta * (dist_oh * dist_oh + dist_hh * dist_hh)) * g1_ho * g1_hh
  g5_h_ho = np.power(2, 1 - zeta) * np.power((1 + lmbd*np.cos(ang_hho)), zeta) * gauss
  