class MagOrderingTransformationTest(PymatgenTest):
def setUp(self):
latt = Lattice.cubic(4.17)
species = ["Ni", "O"]
coords = [[0, 0, 0], [0.5, 0.5, 0.5]]
self.NiO = Structure.from_spacegroup(225, latt, species, coords)
latt = Lattice([[2.085, 2.085, 0.0], [0.0, -2.085, -2.085], [-2.085, 2.085, -4.17]])
species = ["Ni", "Ni", "O", "O"]
coords = [[0.5, 0, 0.5], [0, 0, 0], [0.25, 0.5, 0.25], [0.75, 0.5, 0.75]]
self.NiO_AFM_111 = Structure(latt, species, coords)
self.NiO_AFM_111.add_spin_by_site([-5, 5, 0, 0])
latt = Lattice([[2.085, 2.085, 0], [0, 0, -4.17], [-2.085, 2.085, 0]])
species = ["Ni", "Ni", "O", "O"]
coords = [[0.5, 0.5, 0.5], [0, 0, 0], [0, 0.5, 0], [0.5, 0, 0.5]]
self.NiO_AFM_001 = Structure(latt, species, coords)
self.NiO_AFM_001.add_spin_by_site([-5, 5, 0, 0])
parser = CifParser(os.path.join(PymatgenTest.TEST_FILES_DIR, "Fe3O4.cif"))
self.Fe3O4 = parser.get_structures()[0]
trans = AutoOxiStateDecorationTransformation()
self.Fe3O4_oxi = trans.apply_transformation(self.Fe3O4)
parser = CifParser(os.path.join(PymatgenTest.TEST_FILES_DIR, "Li8Fe2NiCoO8.cif"))
self.Li8Fe2NiCoO8 = parser.get_structures()[0]
self.Li8Fe2NiCoO8.remove_oxidation_states()
warnings.simplefilter("ignore")
def tearDown(self):
warnings.simplefilter("default")
def test_apply_transformation(self):
trans = MagOrderingTransformation({"Fe": 5})
p = Poscar.from_file(os.path.join(PymatgenTest.TEST_FILES_DIR, "POSCAR.LiFePO4"), check_for_POTCAR=False)
s = p.structure
alls = trans.apply_transformation(s, 10)
self.assertEqual(len(alls), 3)
f = SpacegroupAnalyzer(alls[0]["structure"], 0.1)
self.assertEqual(f.get_space_group_number(), 31)
model = IsingModel(5, 5)
trans = MagOrderingTransformation({"Fe": 5}, energy_model=model)
alls2 = trans.apply_transformation(s, 10)
# Ising model with +J penalizes similar neighbor magmom.
self.assertNotEqual(alls[0]["structure"], alls2[0]["structure"])
self.assertEqual(alls[0]["structure"], alls2[2]["structure"])
s = self.get_structure("Li2O")
# Li2O doesn't have magnetism of course, but this is to test the
# enumeration.
trans = MagOrderingTransformation({"Li+": 1}, max_cell_size=3)
alls = trans.apply_transformation(s, 100)
# TODO: check this is correct, unclear what len(alls) should be
self.assertEqual(len(alls), 12)
trans = MagOrderingTransformation({"Ni": 5})
alls = trans.apply_transformation(self.NiO.get_primitive_structure(), return_ranked_list=10)
self.assertArrayAlmostEqual(self.NiO_AFM_111.lattice.parameters, alls[0]["structure"].lattice.parameters)
self.assertArrayAlmostEqual(self.NiO_AFM_001.lattice.parameters, alls[1]["structure"].lattice.parameters)
def test_ferrimagnetic(self):
trans = MagOrderingTransformation({"Fe": 5}, order_parameter=0.75, max_cell_size=1)
p = Poscar.from_file(os.path.join(PymatgenTest.TEST_FILES_DIR, "POSCAR.LiFePO4"), check_for_POTCAR=False)
s = p.structure
a = SpacegroupAnalyzer(s, 0.1)
s = a.get_refined_structure()
alls = trans.apply_transformation(s, 10)
self.assertEqual(len(alls), 1)
def test_as_from_dict(self):
trans = MagOrderingTransformation({"Fe": 5}, order_parameter=0.75)
d = trans.as_dict()
# Check json encodability
s = json.dumps(d)
trans = MagOrderingTransformation.from_dict(d)
self.assertEqual(trans.mag_species_spin, {"Fe": 5})
from pymatgen.analysis.energy_models import SymmetryModel
self.assertIsInstance(trans.energy_model, SymmetryModel)
def test_zero_spin_case(self):
# ensure that zero spin case maintains sites and formula
s = self.get_structure("Li2O")
trans = MagOrderingTransformation({"Li+": 0.0}, order_parameter=0.5)
alls = trans.apply_transformation(s)
Li_site = alls.indices_from_symbol("Li")[0]
# Ensure s does not have a spin property
self.assertFalse("spin" in s.sites[Li_site].specie._properties)
# ensure sites are assigned a spin property in alls
self.assertTrue("spin" in alls.sites[Li_site].specie._properties)
self.assertEqual(alls.sites[Li_site].specie._properties["spin"], 0)
def test_advanced_usage(self):
# test spin on just one oxidation state
magtypes = {"Fe2+": 5}
trans = MagOrderingTransformation(magtypes)
alls = trans.apply_transformation(self.Fe3O4_oxi)
self.assertIsInstance(alls, Structure)
self.assertEqual(str(alls[0].specie), "Fe2+,spin=5")
self.assertEqual(str(alls[2].specie), "Fe3+")
# test multiple order parameters
# this should only order on Fe3+ site, but assign spin to both
magtypes = {"Fe2+": 5, "Fe3+": 5}
order_parameters = [
MagOrderParameterConstraint(1, species_constraints="Fe2+"),
MagOrderParameterConstraint(0.5, species_constraints="Fe3+"),
]
trans = MagOrderingTransformation(magtypes, order_parameter=order_parameters)
alls = trans.apply_transformation(self.Fe3O4_oxi)
# using this 'sorted' syntax because exact order of sites in first
# returned structure varies between machines: we just want to ensure
# that the order parameter is accurate
self.assertEqual(
sorted(str(alls[idx].specie) for idx in range(0, 2)),
sorted(["Fe2+,spin=5", "Fe2+,spin=5"]),
)
self.assertEqual(
sorted(str(alls[idx].specie) for idx in range(2, 6)),
sorted(["Fe3+,spin=5", "Fe3+,spin=5", "Fe3+,spin=-5", "Fe3+,spin=-5"]),
)
self.assertEqual(str(alls[0].specie), "Fe2+,spin=5")
# this should give same results as previously
# but with opposite sign on Fe2+ site
magtypes = {"Fe2+": -5, "Fe3+": 5}
order_parameters = [
MagOrderParameterConstraint(1, species_constraints="Fe2+"),
MagOrderParameterConstraint(0.5, species_constraints="Fe3+"),
]
trans = MagOrderingTransformation(magtypes, order_parameter=order_parameters)
alls = trans.apply_transformation(self.Fe3O4_oxi)
self.assertEqual(
sorted(str(alls[idx].specie) for idx in range(0, 2)),
sorted(["Fe2+,spin=-5", "Fe2+,spin=-5"]),
)
self.assertEqual(
sorted(str(alls[idx].specie) for idx in range(2, 6)),
sorted(["Fe3+,spin=5", "Fe3+,spin=5", "Fe3+,spin=-5", "Fe3+,spin=-5"]),
)
# while this should order on both sites
magtypes = {"Fe2+": 5, "Fe3+": 5}
order_parameters = [
MagOrderParameterConstraint(0.5, species_constraints="Fe2+"),
MagOrderParameterConstraint(0.25, species_constraints="Fe3+"),
]
trans = MagOrderingTransformation(magtypes, order_parameter=order_parameters)
alls = trans.apply_transformation(self.Fe3O4_oxi)
self.assertEqual(
sorted(str(alls[idx].specie) for idx in range(0, 2)),
sorted(["Fe2+,spin=5", "Fe2+,spin=-5"]),
)
self.assertEqual(
sorted(str(alls[idx].specie) for idx in range(2, 6)),
sorted(["Fe3+,spin=5", "Fe3+,spin=-5", "Fe3+,spin=-5", "Fe3+,spin=-5"]),
)
# add coordination numbers to our test case
# don't really care what these are for the test case
cns = [6, 6, 6, 6, 4, 4, 0, 0, 0, 0, 0, 0, 0, 0]
self.Fe3O4.add_site_property("cn", cns)
# this should give FM ordering on cn=4 sites, and AFM ordering on cn=6 sites
magtypes = {"Fe": 5}
order_parameters = [
MagOrderParameterConstraint(
0.5,
species_constraints="Fe",
site_constraint_name="cn",
site_constraints=6,
),
MagOrderParameterConstraint(
1.0,
species_constraints="Fe",
site_constraint_name="cn",
site_constraints=4,
),
]
trans = MagOrderingTransformation(magtypes, order_parameter=order_parameters)
alls = trans.apply_transformation(self.Fe3O4)
alls.sort(key=lambda x: x.properties["cn"], reverse=True)
self.assertEqual(
sorted(str(alls[idx].specie) for idx in range(0, 4)),
sorted(["Fe,spin=-5", "Fe,spin=-5", "Fe,spin=5", "Fe,spin=5"]),
)
self.assertEqual(
sorted(str(alls[idx].specie) for idx in range(4, 6)),
sorted(["Fe,spin=5", "Fe,spin=5"]),
)
# now ordering on both sites, equivalent to order_parameter = 0.5
magtypes = {"Fe2+": 5, "Fe3+": 5}
order_parameters = [
MagOrderParameterConstraint(0.5, species_constraints="Fe2+"),
MagOrderParameterConstraint(0.5, species_constraints="Fe3+"),
]
trans = MagOrderingTransformation(magtypes, order_parameter=order_parameters)
alls = trans.apply_transformation(self.Fe3O4_oxi, return_ranked_list=10)
struct = alls[0]["structure"]
self.assertEqual(
sorted(str(struct[idx].specie) for idx in range(0, 2)),
sorted(["Fe2+,spin=5", "Fe2+,spin=-5"]),
)
self.assertEqual(
sorted(str(struct[idx].specie) for idx in range(2, 6)),
sorted(["Fe3+,spin=5", "Fe3+,spin=-5", "Fe3+,spin=-5", "Fe3+,spin=5"]),
)
self.assertEqual(len(alls), 4)
# now mixed orderings where neither are equal or 1
magtypes = {"Fe2+": 5, "Fe3+": 5}
order_parameters = [
MagOrderParameterConstraint(0.5, species_constraints="Fe2+"),
MagOrderParameterConstraint(0.25, species_constraints="Fe3+"),
]
trans = MagOrderingTransformation(magtypes, order_parameter=order_parameters)
alls = trans.apply_transformation(self.Fe3O4_oxi, return_ranked_list=100)
struct = alls[0]["structure"]
self.assertEqual(
sorted(str(struct[idx].specie) for idx in range(0, 2)),
sorted(["Fe2+,spin=5", "Fe2+,spin=-5"]),
)
self.assertEqual(
sorted(str(struct[idx].specie) for idx in range(2, 6)),
sorted(["Fe3+,spin=5", "Fe3+,spin=-5", "Fe3+,spin=-5", "Fe3+,spin=-5"]),
)
self.assertEqual(len(alls), 2)
# now order on multiple species
magtypes = {"Fe2+": 5, "Fe3+": 5}
order_parameters = [
MagOrderParameterConstraint(0.5, species_constraints=["Fe2+", "Fe3+"]),
]
trans = MagOrderingTransformation(magtypes, order_parameter=order_parameters)
alls = trans.apply_transformation(self.Fe3O4_oxi, return_ranked_list=10)
struct = alls[0]["structure"]
self.assertEqual(
sorted(str(struct[idx].specie) for idx in range(0, 2)),
sorted(["Fe2+,spin=5", "Fe2+,spin=-5"]),
)
self.assertEqual(
sorted(str(struct[idx].specie) for idx in range(2, 6)),
sorted(["Fe3+,spin=5", "Fe3+,spin=-5", "Fe3+,spin=-5", "Fe3+,spin=5"]),
)
self.assertEqual(len(alls), 6)
def test_write(self):
cw_ref_string = """# generated using pymatgen
data_GdB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13160000
_cell_length_b 7.13160000
_cell_length_c 4.05050000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdB4
_chemical_formula_sum 'Gd4 B16'
_cell_volume 206.00729003
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.31746000 0.81746000 0.00000000 1.0
Gd Gd1 1 0.18254000 0.31746000 0.00000000 1.0
Gd Gd2 1 0.81746000 0.68254000 0.00000000 1.0
Gd Gd3 1 0.68254000 0.18254000 0.00000000 1.0
B B4 1 0.00000000 0.00000000 0.20290000 1.0
B B5 1 0.50000000 0.50000000 0.79710000 1.0
B B6 1 0.00000000 0.00000000 0.79710000 1.0
B B7 1 0.50000000 0.50000000 0.20290000 1.0
B B8 1 0.17590000 0.03800000 0.50000000 1.0
B B9 1 0.96200000 0.17590000 0.50000000 1.0
B B10 1 0.03800000 0.82410000 0.50000000 1.0
B B11 1 0.67590000 0.46200000 0.50000000 1.0
B B12 1 0.32410000 0.53800000 0.50000000 1.0
B B13 1 0.82410000 0.96200000 0.50000000 1.0
B B14 1 0.53800000 0.67590000 0.50000000 1.0
B B15 1 0.46200000 0.32410000 0.50000000 1.0
B B16 1 0.08670000 0.58670000 0.50000000 1.0
B B17 1 0.41330000 0.08670000 0.50000000 1.0
B B18 1 0.58670000 0.91330000 0.50000000 1.0
B B19 1 0.91330000 0.41330000 0.50000000 1.0
loop_
_atom_site_moment_label
_atom_site_moment_crystalaxis_x
_atom_site_moment_crystalaxis_y
_atom_site_moment_crystalaxis_z
Gd0 5.05000000 5.05000000 0.00000000
Gd1 -5.05000000 5.05000000 0.00000000
Gd2 5.05000000 -5.05000000 0.00000000
Gd3 -5.05000000 -5.05000000 0.00000000
"""
s_ncl = self.mcif_ncl.get_structures(primitive=False)[0]
cw = CifWriter(s_ncl, write_magmoms=True)
self.assertEqual(cw.__str__(), cw_ref_string)
# from list-type magmoms
list_magmoms = [list(m) for m in s_ncl.site_properties["magmom"]]
# float magmoms (magnitude only)
float_magmoms = [float(m) for m in s_ncl.site_properties["magmom"]]
s_ncl.add_site_property("magmom", list_magmoms)
cw = CifWriter(s_ncl, write_magmoms=True)
self.assertEqual(cw.__str__(), cw_ref_string)
s_ncl.add_site_property("magmom", float_magmoms)
cw = CifWriter(s_ncl, write_magmoms=True)
cw_ref_string_magnitudes = """# generated using pymatgen
data_GdB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13160000
_cell_length_b 7.13160000
_cell_length_c 4.05050000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdB4
_chemical_formula_sum 'Gd4 B16'
_cell_volume 206.00729003
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.31746000 0.81746000 0.00000000 1.0
Gd Gd1 1 0.18254000 0.31746000 0.00000000 1.0
Gd Gd2 1 0.81746000 0.68254000 0.00000000 1.0
Gd Gd3 1 0.68254000 0.18254000 0.00000000 1.0
B B4 1 0.00000000 0.00000000 0.20290000 1.0
B B5 1 0.50000000 0.50000000 0.79710000 1.0
B B6 1 0.00000000 0.00000000 0.79710000 1.0
B B7 1 0.50000000 0.50000000 0.20290000 1.0
B B8 1 0.17590000 0.03800000 0.50000000 1.0
B B9 1 0.96200000 0.17590000 0.50000000 1.0
B B10 1 0.03800000 0.82410000 0.50000000 1.0
B B11 1 0.67590000 0.46200000 0.50000000 1.0
B B12 1 0.32410000 0.53800000 0.50000000 1.0
B B13 1 0.82410000 0.96200000 0.50000000 1.0
B B14 1 0.53800000 0.67590000 0.50000000 1.0
B B15 1 0.46200000 0.32410000 0.50000000 1.0
B B16 1 0.08670000 0.58670000 0.50000000 1.0
B B17 1 0.41330000 0.08670000 0.50000000 1.0
B B18 1 0.58670000 0.91330000 0.50000000 1.0
B B19 1 0.91330000 0.41330000 0.50000000 1.0
loop_
_atom_site_moment_label
_atom_site_moment_crystalaxis_x
_atom_site_moment_crystalaxis_y
_atom_site_moment_crystalaxis_z
Gd0 0.00000000 0.00000000 7.14177849
Gd1 0.00000000 0.00000000 7.14177849
Gd2 0.00000000 0.00000000 -7.14177849
Gd3 0.00000000 0.00000000 -7.14177849
"""
self.assertEqual(cw.__str__().strip(),
cw_ref_string_magnitudes.strip())
# test we're getting correct magmoms in ncl case
s_ncl2 = self.mcif_ncl2.get_structures()[0]
list_magmoms = [list(m) for m in s_ncl2.site_properties["magmom"]]
self.assertEqual(list_magmoms[0][0], 0.0)
self.assertAlmostEqual(list_magmoms[0][1], 5.9160793408726366)
self.assertAlmostEqual(list_magmoms[1][0], -5.1234749999999991)
self.assertAlmostEqual(list_magmoms[1][1], 2.9580396704363183)
# test creating an structure without oxidation state doesn't raise errors
s_manual = Structure(Lattice.cubic(4.2), ["Cs", "Cl"],
[[0, 0, 0], [0.5, 0.5, 0.5]])
s_manual.add_spin_by_site([1, -1])
cw = CifWriter(s_manual, write_magmoms=True)
# check oxidation state
cw_manual_oxi_string = """# generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20000000
_cell_length_b 4.20000000
_cell_length_c 4.20000000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCl
_chemical_formula_sum 'Cs1 Cl1'
_cell_volume 74.08800000
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs+ 1.0
Cl+ 1.0
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs+ Cs0 1 0.00000000 0.00000000 0.00000000 1
Cl+ Cl1 1 0.50000000 0.50000000 0.50000000 1
loop_
_atom_site_moment_label
_atom_site_moment_crystalaxis_x
_atom_site_moment_crystalaxis_y
_atom_site_moment_crystalaxis_z
"""
s_manual.add_oxidation_state_by_site([1, 1])
cw = CifWriter(s_manual, write_magmoms=True)
self.assertEqual(cw.__str__(), cw_manual_oxi_string)
