Python Potcar.to_stringlist Examples

Example #1

File: test_potcar.py Project: hentt30/minushalf

def test_potcar_stringlist_er(file_path):
    """
    Test the potcar function
    to_stringlist for Erbium
    """
    path = file_path('/Er/POTCAR')
    potcar = Potcar(path)

    with open(path, "r") as file:
        potcar_generated_lines = potcar.to_stringlist()
        for index, line in enumerate(file):
            assert line.strip() == potcar_generated_lines[index].strip()

Example #2

File: test_potcar.py Project: hentt30/minushalf

def test_potcar_stringlist_si_lda(file_path):
    """
    Test the potcar function
    to_stringlist for Silicium. The
    potcar uses LDA approximation.
    """
    path = file_path('/Si/POTCAR_LDA')
    potcar = Potcar(path)

    with open(path, "r") as file:
        potcar_generated_lines = potcar.to_stringlist()
        for index, line in enumerate(file):
            assert line.strip() == potcar_generated_lines[index].strip()