def test_is_compatible(self):
cubic = Lattice.cubic(1)
hexagonal = Lattice.hexagonal(1, 2)
rhom = Lattice.rhombohedral(3, 80)
tet = Lattice.tetragonal(1, 2)
ortho = Lattice.orthorhombic(1, 2, 3)
msg = MagneticSpaceGroup("Fm-3m")
self.assertTrue(msg.is_compatible(cubic))
self.assertFalse(msg.is_compatible(hexagonal))
msg = MagneticSpaceGroup("Pnma")
self.assertTrue(msg.is_compatible(cubic))
self.assertTrue(msg.is_compatible(tet))
self.assertTrue(msg.is_compatible(ortho))
self.assertFalse(msg.is_compatible(rhom))
self.assertFalse(msg.is_compatible(hexagonal))
msg = MagneticSpaceGroup("P2/c")
self.assertTrue(msg.is_compatible(cubic))
self.assertTrue(msg.is_compatible(tet))
self.assertTrue(msg.is_compatible(ortho))
self.assertFalse(msg.is_compatible(rhom))
self.assertFalse(msg.is_compatible(hexagonal))
msg = MagneticSpaceGroup("P-1")
self.assertTrue(msg.is_compatible(cubic))
self.assertTrue(msg.is_compatible(tet))
self.assertTrue(msg.is_compatible(ortho))
self.assertTrue(msg.is_compatible(rhom))
self.assertTrue(msg.is_compatible(hexagonal))
def test_is_compatible(self):
cubic = Lattice.cubic(1)
hexagonal = Lattice.hexagonal(1, 2)
rhom = Lattice.rhombohedral(3, 80)
tet = Lattice.tetragonal(1, 2)
ortho = Lattice.orthorhombic(1, 2, 3)
sg = SpaceGroup("Fm-3m")
self.assertTrue(sg.is_compatible(cubic))
self.assertFalse(sg.is_compatible(hexagonal))
sg = SpaceGroup("R-3mH")
self.assertFalse(sg.is_compatible(cubic))
self.assertTrue(sg.is_compatible(hexagonal))
sg = SpaceGroup("R-3m")
self.assertTrue(sg.is_compatible(cubic))
self.assertTrue(sg.is_compatible(rhom))
self.assertFalse(sg.is_compatible(hexagonal))
sg = SpaceGroup("Pnma")
self.assertTrue(sg.is_compatible(cubic))
self.assertTrue(sg.is_compatible(tet))
self.assertTrue(sg.is_compatible(ortho))
self.assertFalse(sg.is_compatible(rhom))
self.assertFalse(sg.is_compatible(hexagonal))
sg = SpaceGroup("P12/c1")
self.assertTrue(sg.is_compatible(cubic))
self.assertTrue(sg.is_compatible(tet))
self.assertTrue(sg.is_compatible(ortho))
self.assertFalse(sg.is_compatible(rhom))
self.assertFalse(sg.is_compatible(hexagonal))
sg = SpaceGroup("P-1")
self.assertTrue(sg.is_compatible(cubic))
self.assertTrue(sg.is_compatible(tet))
self.assertTrue(sg.is_compatible(ortho))
self.assertTrue(sg.is_compatible(rhom))
self.assertTrue(sg.is_compatible(hexagonal))
def test_is_periodic_image(self):
other = PeriodicSite("Fe", np.array([1.25, 2.35, 4.45]), self.lattice)
self.assertTrue(self.site.is_periodic_image(other), "This other site should be a periodic image.")
other = PeriodicSite("Fe", np.array([1.25, 2.35, 4.46]), self.lattice)
self.assertFalse(self.site.is_periodic_image(other), "This other site should not be a periodic image.")
other = PeriodicSite("Fe", np.array([1.25, 2.35, 4.45]), Lattice.rhombohedral(2, 60))
self.assertFalse(self.site.is_periodic_image(other), "Different lattices should not be periodic images.")
def test_is_periodic_image(self):
other = PeriodicSite("Fe", np.array([1.25, 2.35, 4.45]), self.lattice)
self.assertTrue(self.site.is_periodic_image(other),
"This other site should be a periodic image.")
other = PeriodicSite("Fe", np.array([1.25, 2.35, 4.46]), self.lattice)
self.assertFalse(self.site.is_periodic_image(other),
"This other site should not be a periodic image.")
other = PeriodicSite("Fe", np.array([1.25, 2.35, 4.45]),
Lattice.rhombohedral(2, 60))
self.assertFalse(self.site.is_periodic_image(other),
"Different lattices should not be periodic images.")
def setUp(self):
self.lattice = Lattice.cubic(10.0)
self.cubic = self.lattice
self.tetragonal = Lattice.tetragonal(10, 20)
self.orthorhombic = Lattice.orthorhombic(10, 20, 30)
self.monoclinic = Lattice.monoclinic(10, 20, 30, 66)
self.hexagonal = Lattice.hexagonal(10, 20)
self.rhombohedral = Lattice.rhombohedral(10, 77)
family_names = ["cubic", "tetragonal", "orthorhombic", "monoclinic",
"hexagonal", "rhombohedral"]
self.families = {}
for name in family_names:
self.families[name] = getattr(self, name)
def setUp(self):
self.lattice = Lattice.cubic(10.0)
self.cubic = self.lattice
self.tetragonal = Lattice.tetragonal(10, 20)
self.orthorhombic = Lattice.orthorhombic(10, 20, 30)
self.monoclinic = Lattice.monoclinic(10, 20, 30, 66)
self.hexagonal = Lattice.hexagonal(10, 20)
self.rhombohedral = Lattice.rhombohedral(10, 77)
family_names = ["cubic", "tetragonal", "orthorhombic", "monoclinic",
"hexagonal", "rhombohedral"]
self.families = {}
for name in family_names:
self.families[name] = getattr(self, name)
def test_is_compatible(self):
cubic = Lattice.cubic(1)
hexagonal = Lattice.hexagonal(1, 2)
rhom = Lattice.rhombohedral(3, 80)
tet = Lattice.tetragonal(1, 2)
ortho = Lattice.orthorhombic(1, 2, 3)
sg = SpaceGroup("Fm-3m")
self.assertTrue(sg.is_compatible(cubic))
self.assertFalse(sg.is_compatible(hexagonal))
sg = SpaceGroup("R-3m:H")
self.assertFalse(sg.is_compatible(cubic))
self.assertTrue(sg.is_compatible(hexagonal))
sg = SpaceGroup("R-3m:R")
self.assertTrue(sg.is_compatible(cubic))
self.assertTrue(sg.is_compatible(rhom))
self.assertFalse(sg.is_compatible(hexagonal))
sg = SpaceGroup("Pnma")
self.assertTrue(sg.is_compatible(cubic))
self.assertTrue(sg.is_compatible(tet))
self.assertTrue(sg.is_compatible(ortho))
self.assertFalse(sg.is_compatible(rhom))
self.assertFalse(sg.is_compatible(hexagonal))
sg = SpaceGroup("P12/c1")
self.assertTrue(sg.is_compatible(cubic))
self.assertTrue(sg.is_compatible(tet))
self.assertTrue(sg.is_compatible(ortho))
self.assertFalse(sg.is_compatible(rhom))
self.assertFalse(sg.is_compatible(hexagonal))
sg = SpaceGroup("P-1")
self.assertTrue(sg.is_compatible(cubic))
self.assertTrue(sg.is_compatible(tet))
self.assertTrue(sg.is_compatible(ortho))
self.assertTrue(sg.is_compatible(rhom))
self.assertTrue(sg.is_compatible(hexagonal))
sg = SpaceGroup("Pmmn:2")
self.assertTrue(sg.is_compatible(cubic))
self.assertTrue(sg.is_compatible(tet))
self.assertTrue(sg.is_compatible(ortho))
self.assertFalse(sg.is_compatible(rhom))
self.assertFalse(sg.is_compatible(hexagonal))
sg = SpaceGroup.from_int_number(165)
self.assertFalse(sg.is_compatible(cubic))
self.assertFalse(sg.is_compatible(tet))
self.assertFalse(sg.is_compatible(ortho))
self.assertFalse(sg.is_compatible(rhom))
self.assertTrue(sg.is_compatible(hexagonal))
