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add possibility to add repetitions for reading in data
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srmnitc committed Aug 19, 2024
1 parent 1992882 commit cb14a7b
Showing 1 changed file with 6 additions and 0 deletions.
6 changes: 6 additions & 0 deletions atomrdf/structure.py
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down Expand Up @@ -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
-------
Expand All @@ -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,
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