allow the pass of tolerance value when parsing the wp site for from_t…

…abular_representation function

pyxtal/__init__.py

@@ -3663,8 +3663,9 @@ def from_tabular_representation(self, rep, max_abc=50.0, max_angle=180,
  alpha, beta, gamma = alpha*max_angle, beta*max_angle, gamma*max_angle
  else:
  alpha, beta, gamma = np.degrees(alpha), np.degrees(beta), np.degrees(gamma)
-
- lattice = np.array([a, b, c, alpha, beta, gamma])
+ lattice = Lattice.from_para(a, b, c, alpha, beta, gamma,
+ ltype=group.lattice_type,
+ force_symmetry=True)
  sites_info = np.reshape(rep[7:], (int((len(rep)-7)/4), 4))
  sites = []
  numIons = 0

pyxtal/lattice.py

@@ -765,6 +765,7 @@ def from_para(
  radians=False,
  PBC=[1, 1, 1],
  factor=1.0,
+ force_symmetry=False,
  **kwargs
  ):
  """
@@ -818,18 +819,22 @@ def from_para(
  except:
  msg = "Error: invalid cell parameters for lattice."
  raise ValueError(msg)
- volume = np.linalg.det(cell_matrix)
- # Initialize a Lattice instance
- l = Lattice(ltype, volume, PBC=PBC, **kwargs)
- l.a, l.b, l.c = factor*a, factor*b, factor*c
- l.alpha, l.beta, l.gamma = alpha * rad, beta * rad, gamma * rad
- l.matrix = cell_matrix
- l.inv_matrix = np.linalg.inv(cell_matrix)
- l.ltype = ltype
- l.volume = volume
- l.random = False
- l.allow_volume_reset = False
- return l
+
+ if force_symmetry:
+ return Lattice.from_matrix(cell_matrix, ltype=ltype)
+ else:
+ volume = np.linalg.det(cell_matrix)
+ # Initialize a Lattice instance
+ l = Lattice(ltype, volume, PBC=PBC, **kwargs)
+ l.a, l.b, l.c = factor*a, factor*b, factor*c
+ l.alpha, l.beta, l.gamma = alpha * rad, beta * rad, gamma * rad
+ l.matrix = cell_matrix
+ l.inv_matrix = np.linalg.inv(cell_matrix)
+ l.ltype = ltype
+ l.volume = volume
+ l.random = False
+ l.allow_volume_reset = False
+ return l
 
  @classmethod
  def from_matrix(self, matrix, reset=True, shape='upper', ltype="triclinic", PBC=[1, 1, 1], **kwargs):