supercell-builder

name	supercell-builder
description	Build supercells from a bulk/slab structure by integer or 3×3-matrix multiplication.
when_to_use	Use to enlarge a unit cell before introducing defects, adsorbates, or molecules. Pair with `supercell-dimension-check` to size correctly.
entry	scripts/supercell_builder.py

Supercell Builder

# diagonal expansion (n1, n2, n3)
python3 scripts/supercell_builder.py build_supercell \
  --folder . --file-name Fe.extxyz --repetitions '[4,4,4]'

# general 3x3 transformation matrix
python3 scripts/supercell_builder.py build_supercell \
  --folder . --file-name Fe.extxyz --repetitions '[[2,0,0],[0,2,0],[0,0,1]]' \
  --output-name Fe_supercell.extxyz

Default output format: extxyz. If output-name is omitted the file is written as supercell_<input>.extxyz.