import pytest from pymatgen.core import Lattice, Structure from emmet.core.polar import DielectricDoc, PiezoelectricDoc @pytest.fixture def dielectric_structure(): test_latt = Lattice.cubic(3.0) test_struc = Structure(lattice=test_latt, species=["Fe"], coords=[[0, 0, 0]]) return test_struc def test_dielectric(dielectric_structure): epsilon_static = [ [10.81747665, -0.00378371, 0.0049036], [-0.00373185, 10.82629335, -0.00432847], [0.0036548, -0.00479139, 8.68204827], ] epsilon_ionic = [ [30.98960925, -0.09107371, 0.00226948], [-0.09107371, 31.44264572, -0.00427919], [0.00226948, -0.00427919, 29.21747234], ] doc = DielectricDoc.from_ionic_and_electronic( material_id="mp-149", structure=dielectric_structure, electronic=epsilon_static, ionic=epsilon_ionic, deprecated=False, ) assert isinstance(doc, DielectricDoc) assert doc.property_name == "dielectric" assert doc.material_id == "mp-149" assert doc.n == pytest.approx(3.17940376590938) assert doc.e_total == pytest.approx(40.6585061611482) assert doc.e_ionic == pytest.approx(30.5498978544694) @pytest.fixture def piezoelectric_structure(): d = { "@module": "pymatgen.core.structure", "@class": "Structure", "charge": None, "lattice": { "matrix": [ [0.0, 5.077586, 0.0], [8.769167, 0.0, 0.0], [0.0, -1.7206, -4.819114], ], "a": 5.077586, "b": 8.769167, "c": 5.11706205795826, "alpha": 90.0, "beta": 109.648423669999, "gamma": 90.0, "volume": 214.576831815117, }, "sites": [ { "species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.997223, 0.0], "xyz": [8.744815023241, 2.538793, 0.0], "label": "Li", "properties": {}, }, { "species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.007335, 0.5], "xyz": [0.064321839945, -0.8603, -2.409557], "label": "Li", "properties": {}, }, { "species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.673599, 0.0], "xyz": [5.906902122033, 2.538793, 0.0], "label": "Li", "properties": {}, }, { "species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.848636, 0.0], "xyz": [7.441830806212, 0.0, 0.0], "label": "Li", "properties": {}, }, { "species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.497223, 0.0], "xyz": [4.360231523241, 0.0, 0.0], "label": "Li", "properties": {}, }, { "species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.507335, 0.5], "xyz": [4.448905339945, 1.678493, -2.409557], "label": "Li", "properties": {}, }, { "species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.173599, 0.0], "xyz": [1.522318622033, 0.0, 0.0], "label": "Li", "properties": {}, }, { "species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.348636, 0.0], "xyz": [3.057247306212, 2.538793, 0.0], "label": "Li", "properties": {}, }, { "species": [{"element": "Fe", "occu": 1}], "abc": [0.5, 0.840139, 0.5], "xyz": [7.367319194213, 1.678493, -2.409557], "label": "Fe", "properties": {}, }, { "species": [{"element": "Fe", "occu": 1}], "abc": [0.0, 0.674037, 0.5], "xyz": [5.910743017179, -0.8603, -2.409557], "label": "Fe", "properties": {}, }, { "species": [{"element": "Fe", "occu": 1}], "abc": [0.0, 0.340139, 0.5], "xyz": [2.982735694213, -0.8603, -2.409557], "label": "Fe", "properties": {}, }, { "species": [{"element": "Fe", "occu": 1}], "abc": [0.5, 0.174037, 0.5], "xyz": [1.526159517179, 1.678493, -2.409557], "label": "Fe", "properties": {}, }, { "species": [{"element": "O", "occu": 1}], "abc": [0.779705, 0.500278, 0.268671], "xyz": [4.387021328426, 3.49674386953, -1.294756177494], "label": "O", "properties": {}, }, { "species": [{"element": "O", "occu": 1}], "abc": [0.720295, 0.000278, 0.731329], "xyz": [0.002437828426, 2.39903513047, -3.524357822506], "label": "O", "properties": {}, }, { "species": [{"element": "O", "occu": 1}], "abc": [0.755993, 0.189934, 0.270851], "xyz": [1.665562964978, 3.372593242298, -1.305261846014], "label": "O", "properties": {}, }, { "species": [{"element": "O", "occu": 1}], "abc": [0.744007, 0.689934, 0.729149], "xyz": [6.050146464978, 2.523185757702, -3.513852153986], "label": "O", "properties": {}, }, { "species": [{"element": "O", "occu": 1}], "abc": [0.766434, 0.333483, 0.723505], "xyz": [2.924368118661, 2.646771845324, -3.48665307457], "label": "O", "properties": {}, }, { "species": [{"element": "O", "occu": 1}], "abc": [0.733566, 0.833483, 0.276495], "xyz": [7.308951618661, 3.249007154676, -1.33246092543], "label": "O", "properties": {}, }, { "species": [{"element": "O", "occu": 1}], "abc": [0.279705, 0.000278, 0.268671], "xyz": [0.002437828426, 0.95795086953, -1.294756177494], "label": "O", "properties": {}, }, { "species": [{"element": "O", "occu": 1}], "abc": [0.220295, 0.500278, 0.731329], "xyz": [4.387021328426, -0.13975786953, -3.524357822506], "label": "O", "properties": {}, }, { "species": [{"element": "O", "occu": 1}], "abc": [0.255993, 0.689934, 0.270851], "xyz": [6.050146464978, 0.833800242298, -1.305261846014], "label": "O", "properties": {}, }, { "species": [{"element": "O", "occu": 1}], "abc": [0.244007, 0.189934, 0.729149], "xyz": [1.665562964978, -0.015607242298, -3.513852153986], "label": "O", "properties": {}, }, { "species": [{"element": "O", "occu": 1}], "abc": [0.266434, 0.833483, 0.723505], "xyz": [7.308951618661, 0.107978845324, -3.48665307457], "label": "O", "properties": {}, }, { "species": [{"element": "O", "occu": 1}], "abc": [0.233566, 0.333483, 0.276495], "xyz": [2.924368118661, 0.710214154676, -1.33246092543], "label": "O", "properties": {}, }, ], } test_struc = Structure.from_dict(d) return test_struc def test_piezoelectric(piezoelectric_structure): piezo_static = [ [0.07886, -0.07647, -0.01902, 0.0, -0.18077, 0.0], [0.0, 0.0, 0.0, -0.10377, 0.0, 0.18109], [0.0, 0.0, 0.0, -0.07831, 0.0, 0.04849], ] piezo_ionic = [ [-0.53096, 0.12789, -0.01236, 0.0, 0.09352, 0.0], [-0.00013, 9e-05, 3e-05, 0.2681, 0.00042, -0.09373], [-0.00018, -9e-05, -0.00029, 0.15863, 0.0001, -0.22751], ] doc = PiezoelectricDoc.from_ionic_and_electronic( material_id="mp-149", structure=piezoelectric_structure, electronic=piezo_static, ionic=piezo_ionic, deprecated=False, ) assert isinstance(doc, PiezoelectricDoc) assert doc.property_name == "piezoelectric" assert doc.material_id == "mp-149" assert doc.e_ij_max == pytest.approx(0.464365904540805) assert [abs(n) for n in doc.strain_for_max] == pytest.approx( [ 0.0675760207481869, 0.97358569089405, 0.110731643941102, 0.0, 0.187890624929232, 0.0, ] ) total = [ [0.0, 0.0, 0.0, 0.08032, 0.0, -0.17902], [-0.03138, -0.4521, 0.05142, 0.0, -0.08725, 0.0], [0.0, 0.0, 0.0, 0.16433, 0.0, 0.08736], ] for i in range(3): assert doc.total[i] == pytest.approx(total[i])