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from math import sqrt
from ase.constraints import StrainFilter
from ase.optimize.mdmin import MDMin
from ase.build import bulk
a = 3.6
def test_strain_fcc(asap3):
cu = bulk('Cu', a=a) * (6, 6, 6)
cu.calc = asap3.EMT()
f = StrainFilter(cu, [1, 1, 1, 0, 0, 0])
opt = MDMin(f, dt=0.01)
opt.run(0.001)
def test_strain_hcp(asap3):
cu = bulk('Cu', 'hcp', a=a / sqrt(2))
cu.cell[1,0] -= 0.05
cu *= (6, 6, 3)
cu.calc = asap3.EMT()
f = StrainFilter(cu)
opt = MDMin(f, dt=0.01)
opt.run(0.01)
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