diff --git a/atomrdf/structure.py b/atomrdf/structure.py index fd2af22..535ab35 100644 --- a/atomrdf/structure.py +++ b/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,