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import pytest
from monty.serialization import loadfn
from emmet.core.electronic_structure import ElectronicStructureDoc
@pytest.fixture(scope="session")
def structure(test_dir):
"""
Fe (mp-13) structure with correct magmoms
"""
structure = loadfn(test_dir / "electronic_structure/Fe_structure.json")
return structure
@pytest.fixture(scope="session")
def bandstructure(test_dir):
"""
Fe (mp-13) line-mode band structure
"""
bs = loadfn(test_dir / "electronic_structure/Fe_bs.json")
return bs
@pytest.fixture(scope="session")
def dos(test_dir):
"""
Fe (mp-13) dos
"""
dos = loadfn(test_dir / "electronic_structure/Fe_dos.json")
return dos
def test_from_bsdos_1(bandstructure, dos, structure):
pytest.importorskip("seekpath") # pymatgen/symmetry/kpath.py needs SeeK-path Hinuma et al. (2015)
es_doc = ElectronicStructureDoc.from_bsdos(
material_id="mp-13",
dos={"mp-1671247": dos},
is_gap_direct=False,
is_metal=True,
deprecated=False,
setyawan_curtarolo={"mp-1056141": bandstructure},
structures={"mp-1671247": structure, "mp-1056141": structure},
)
assert str(es_doc.material_id) == "mp-13"
assert es_doc.band_gap == 0.0
assert es_doc.cbm is None
assert es_doc.vbm is None
assert es_doc.efermi == 5.18804178
assert es_doc.is_gap_direct is False
assert es_doc.is_metal is True
assert str(es_doc.magnetic_ordering) == "Ordering.FM"
assert str(es_doc.bandstructure.setyawan_curtarolo.task_id) == "mp-1056141"
assert es_doc.bandstructure.setyawan_curtarolo.band_gap == 0.0
assert es_doc.bandstructure.setyawan_curtarolo.efermi == 5.18804178
assert es_doc.bandstructure.setyawan_curtarolo.nbands == 96.0
@pytest.fixture
def bandstructure_fs(test_dir):
bs = loadfn(test_dir / "electronic_structure/es_bs_objs.json.gz")
return bs
@pytest.fixture
def dos_fs(test_dir):
dos = loadfn(test_dir / "electronic_structure/es_dos_objs.json.gz")
return dos
def test_from_bsdos_2(bandstructure_fs, dos_fs):
pytest.importorskip("seekpath") # pymatgen/symmetry/kpath.py needs SeeK-path Hinuma et al. (2015)
dos = dos_fs[0]["data"]
bs = bandstructure_fs[0]["data"]
es_doc = ElectronicStructureDoc.from_bsdos(
material_id="mp-25375",
dos={"mp-823888": dos},
is_gap_direct=False,
is_metal=True,
deprecated=False,
setyawan_curtarolo={"mp-1612487": bs},
)
assert str(es_doc.material_id) == "mp-25375"
assert es_doc.band_gap == 0.0
assert es_doc.cbm == 2.7102
assert es_doc.vbm == 2.9396
assert es_doc.efermi == 2.75448867
assert es_doc.is_gap_direct is False
assert es_doc.is_metal is True
assert str(es_doc.magnetic_ordering) == "Ordering.NM"
assert str(es_doc.bandstructure.setyawan_curtarolo.task_id) == "mp-1612487"
assert es_doc.bandstructure.setyawan_curtarolo.band_gap == 1.9916
assert es_doc.bandstructure.setyawan_curtarolo.efermi == 2.49084067
assert es_doc.bandstructure.setyawan_curtarolo.nbands == 64.0
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