message: extended LMBTR periodic regtest
diff: @@ -241,12 +241,41 @@ class LMBTRTests(unittest.TestCase):
  '''
  test_sys = Atoms(
  cell=[[5.0, 0.0, 0.0], [0, 5.0, 0.0], [0.0, 0.0, 5.0]],
  - positions=[[0, 0, 0]],
  - symbols=["H"],
  + positions=[[0, 0, 1], [0, 0, 3]],
  + symbols=["H", "H"],
  + )
  + test_sys_ = Atoms(
  + cell=[[5.0, 0.0, 0.0], [0, 5.0, 0.0], [0.0, 0.0, 5.0]],
  + positions=[[0, 0, 1], [0, 0, 4]],
  + symbols=["H", "H"],
  )
  - lmbtr = LMBTR([1], k=[1, 2, 3], weighting="exponential", periodic=True, flatten=False)
  - desc = lmbtr.create(test_sys, list_positions=[[0.5, 0.5, 0.5]], scaled_positions=True)
  + decay_factor = 0.5
  + lmbtr = LMBTR(
  + atomic_numbers=[1],
  + k=[2],
  + periodic=True,
  + grid={
  + "k2": {
  + "min": 1/5,
  + "max": 1,
  + "sigma": 0.001,
  + "n": 200,
  + },
  + },
  + weighting={
  + "k2": {
  + "function": lambda x: np.exp(-decay_factor*x),
  + "threshold": 1e-3
  + },
  + },
  + flatten=False
  + )
  +
  + desc = lmbtr.create(test_sys, list_atom_indices=[0])
  + desc_ = lmbtr.create(test_sys_, list_atom_indices=[0])
  +
  + self.assertTrue(np.linalg.norm(desc_[0][0] - desc[0][0]) < 1e-6)
  def test_inverse_distances(self):
  '''
  