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")