message: added test to analytical soap derivatives
diff: @@ -137,30 +137,24 @@ class SoapDerivativeTests(unittest.TestCase):
  # Compare values
  self.assertTrue(np.allclose(derivatives_python, derivatives_cpp, atol=1e-5))
  - # def test_analytical(self):
  - # """Tests if the analytical soap derivatives run
  - # """
  - # soap = SOAP(
  - # species=[1],
  - # rcut=3,
  - # nmax=2
  - # lmax=0,
  - # sparse=False,
  - # )
  - # # soap = a.create(H2, positions = [[0.0, 0.0, 0.0], ])
  - # # soap_disturbed = a.create(H2_disturbed, positions = [[0.0, 0.0, 0.0], ])
  - # # soap_diff = soap - soap_disturbed
  -
  - # # print("disturbed soap")
  - # # print(soap_diff / 0.00001)
  -
  - # #derivatives = a.derivatives_single(H2, positions =[0 ] , method = "analytical", include=None, exclude=None)
  - # derivatives = soap.derivatives_single(H2, positions=[[0.0,0.0,0.0]], method="analytical")
  - # #derivatives = a.derivatives_single(H2, positions =[[0.0, 0.0, 0.0], [-0.5, 0, 0], [0.5, 0, 0], ] , method = "analytical", include=None, exclude=None)
  -
  - # print(derivatives)
  - # print(derivatives.shape)
  - # print(a._rcut)
  + def test_analytical(self):
  + """Tests if the analytical soap derivatives run
  + """
  + soap = SOAP(
  + species=[1],
  + rcut=3,
  + nmax=2,
  + lmax=0,
  + sparse=False,
  + )
  + soap_arr = soap.create(H2, positions = [[0.0, 0.0, 0.0], ])
  +
  + #derivatives = soap.derivatives_single(H2, positions =[0 ] , method = "analytical", include=None, exclude=None)
  + derivatives = soap.derivatives_single(H2, positions=[[0.0,0.0,0.0]], method="analytical")
  + #derivatives = a.derivatives_single(H2, positions =[[0.0, 0.0, 0.0], [-0.5, 0, 0], [0.5, 0, 0], ] , method = "analytical", include=None, exclude=None)
  +
  + print(derivatives)
  + print(derivatives.shape)
  if __name__ == '__main__':
  