message: Starting to improve lmax tests.
diff: @@ -56,8 +56,8 @@ H = Atoms(
  sigma_num = 0.55
  rcut_num = 2.0
  -nmax_num = 2
  -lmax_num = 2
  +nmax_num = 1
  +lmax_num = 1
  pos_num = np.array([[0.0, 0.0, 0.0], [-0.3, 0.5, 0.4]])
  symbols_num = np.array(["H", "C"])
  system_num = Atoms(positions=pos_num, symbols=symbols_num)
  @@ -1487,9 +1487,9 @@ class SoapTests(TestBaseClass, unittest.TestCase):
  crossover=True,
  sparse=False,
  )
  - analytical_power_spectrum = soap.create(system, positions=soap_centers_num)[0]
  - alphas = np.reshape(soap._alphas, [10, nmax])
  - betas = np.reshape(soap._betas, [10, nmax, nmax])
  + soap.create(system, positions=soap_centers_num)[0]
  + alphas = np.reshape(soap._alphas, [lmax + 1, nmax])
  + betas = np.reshape(soap._betas, [lmax + 1, nmax, nmax])
  positions = system.get_positions()
  symbols = system.get_chemical_symbols()
  @@ -1732,20 +1732,40 @@ class SoapTests(TestBaseClass, unittest.TestCase):
  tests these preloaded values are used.
  """
  # Calculate the numerical power spectrum
  + system = Atoms(
  + positions=[
  + [0.0, 0.0, 0.0],
  + [-0.3, 0.5, 0.4],
  + [0.2, 0.2, 0.2],
  + [-0.2, -0.2, -0.2],
  + ],
  + symbols=["H", "C", "H", "C"]
  + )
  + center = [[0, 0, 0]]
  + nmax = 1
  + lmax = 6
  + rcut = 2
  + sigma = 0.35
  +
  + import time
  + start = time.time()
  coeffs = self.coefficients_gto(
  system_num,
  - soap_centers_num,
  - nmax=nmax_num,
  - lmax=lmax_num,
  - rcut=rcut_num,
  - sigma=sigma_num,
  + center,
  + nmax=nmax,
  + lmax=lmax,
  + rcut=rcut,
  + sigma=sigma,
  + weighting=None,
  )
  + end = time.time()
  + print(end - start)
  np.save(
  "gto_coefficients_{}_{}_{}_{}.npy".format(
  - nmax_num,
  - lmax_num,
  - rcut_num,
  - sigma_num,
  + nmax,
  + lmax,
  + rcut,
  + sigma,
  ),
  coeffs,
  )
  @@ -1796,7 +1816,8 @@ class SoapTests(TestBaseClass, unittest.TestCase):
  if __name__ == "__main__":
  - suites = []
  - suites.append(unittest.TestLoader().loadTestsFromTestCase(SoapTests))
  - alltests = unittest.TestSuite(suites)
  - result = unittest.TextTestRunner(verbosity=0).run(alltests)
  + SoapTests().save_gto_coefficients()
  + # suites = []
  + # suites.append(unittest.TestLoader().loadTestsFromTestCase(SoapTests))
  + # alltests = unittest.TestSuite(suites)
  + # result = unittest.TextTestRunner(verbosity=0).run(alltests)
  