File: test_dos.py

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python-ase 3.21.1-2
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def test_dos():
    from ase.atoms import Atoms
    from ase.calculators.singlepoint import SinglePointDFTCalculator
    from ase.calculators.singlepoint import SinglePointKPoint
    from ase.dft.dos import DOS


    atoms = Atoms('H')
    eFermi = [0, 1]
    kpts = [SinglePointKPoint(1, 0, 0), SinglePointKPoint(1, 1, 0)]
    kpts[0].eps_n = [-2, -1, 1]
    kpts[0].f_n = [1, 0, 0]
    kpts[1].eps_n = [-2.5, -1.5, 0.5]
    kpts[1].f_n = [1, 0, 0]

    calc = SinglePointDFTCalculator(atoms, efermi=eFermi)
    calc.kpts = kpts

    DOS(calc)
    # Maybe actually assert something?