add possibility to add repetitions for reading in data

atomrdf/structure.py

@@ -738,6 +738,7 @@ def _read_structure(
  basis_box=None,
  basis_positions=None,
  label=None,
+ repetitions=None,
 ):
  """
  Read in structure from file or ase object
@@ -773,6 +774,9 @@ def _read_structure(
 
  basis_positions: nX3 list, optional
  specify the relative positions of atoms in the unit cell. Not required if lattice is provided
+ 
+ repetitions: tuple, optional
+ specify the number of repetitions of the unit cell in each direction. Default is None.
 
  Returns
  -------
@@ -789,6 +793,8 @@ def _read_structure(
  datadict["box"] = basis_box
  if basis_positions is not None:
  datadict["positions"] = basis_positions
+ if repetitions is not None:
+ datadict["repetitions"] = repetitions
 
  s = System(
  filename,