def test_decimal(self):
struct = Structure.from_str(
"""Mg2 Al4 O8
1.0
5.003532 0.000000 2.888790
1.667844 4.717375 2.888790
0.000000 0.000000 5.777581
O Mg Al
8 2 4
direct
0.736371 0.736371 0.736371 O
0.263629 0.263629 0.709114 O
0.263629 0.709114 0.263629 O
0.709114 0.263629 0.263629 O
0.736371 0.290886 0.736371 O
0.290886 0.736371 0.736371 O
0.263629 0.263629 0.263629 O
0.736371 0.736371 0.290886 O
0.125000 0.125000 0.125000 Mg
0.875000 0.875000 0.875000 Mg
0.500000 0.500000 0.000000 Al
0.500000 0.500000 0.500000 Al
0.000000 0.500000 0.500000 Al
0.500000 0.000000 0.500000 Al""",
fmt="poscar",
)
bp = BuckinghamPotential(bush_lewis_flag="bush")
gio = GulpIO()
input = gio.buckingham_input(struct, ["relax conp"])
caller = GulpCaller()
gout = caller.run(input)
def setUp(self):
self.bpb = BuckinghamPotential("bush")
def setUp(self):
self.bpl = BuckinghamPotential("lewis")