import numpy as np
import abipy.data as data
from abipy.abilab import Structure, StructureModifier, AbiInput
structure = Structure.from_file(data.cif_file("si.cif"))
modifier = StructureModifier(structure)
# From 98% to 102% of the initial volume.
new_structures = modifier.scale_lattice(vol_ratios=np.arange(98, 104, 2) / 100.)
inp = AbiInput(pseudos=data.pseudos("14si.pspnc"), ndtset=len(new_structures))
for (idt, new_structure) in enumerate(new_structures):
inp.set_structure(new_structure, dtset=idt+1)
print(inp)
# Supercell
inp = AbiInput(pseudos=data.pseudos("14si.pspnc"), ndtset=1)
new_structure = modifier.make_supercell(scaling_matrix=[1,2,3])
inp.set_structure(new_structure)
print(inp)
structure = Structure.from_abivars({
"acell" : [10, 10, 10],
"rprim" : np.eye(3),
"natom" : 2,
