Esempio n. 1
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def test_vasp_writer_idempotence(name):
    """Test that conversion to VASP of a structure loaded from VASP is idempotent."""
    # Testing on all built-in structure assures us that corner cases
    # are taken care of.
    cryst = Crystal.from_database(name)
    with tempfile.TemporaryDirectory() as temp_dir:
        f = Path(temp_dir) / "temp.POSCAR"
        cryst.to_poscar(f)
        cryst2 = Crystal.from_poscar(f)
        assert cryst == cryst2
Esempio n. 2
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def test_pwscf_lattice_vectors_alat(poscar):
    """Test POSCAR parser against CIF parser"""
    c0 = Crystal.from_cif(Path(__file__).parent / "data" / "issue5_MgSiO3.cif")
    c1 = Crystal.from_poscar(Path(__file__).parent / "data" / poscar)
    assert c0 == c1