Example #1
0
def test_iter_states():
    l = list(iter_states("1-3", 2, 2, True))
    assert l == [
        (1, -2, 2),
        (1, -1, 1),
        (1, 0, 2),
        (2, -2, 1),
        (2, -1, 2),
        (2, 0, 1),
        (2, 1, 2),
        (3, -2, 2),
        (3, -1, 1),
        (3, 0, 2),
        (3, 1, 1),
        (3, 2, 2),
    ]
    l = list(iter_states("1, 6-8", 3, 1, False))
    assert l == [
        (1, -1, 1),
        (1, -1, 3),
        (1, 0, 2),
        (6, -1, 4),
        (6, -1, 2),
        (6, 0, 3),
        (6, 0, 5),
        (6, 0, 1),
        (6, 1, 2),
        (6, 1, 4),
        (6, 2, 1),
        (6, 2, 3),
        (6, 3, 2),
        (6, 3, 4),
        (7, -1, 3),
        (7, -1, 1),
        (7, 0, 4),
        (7, 0, 2),
        (7, 1, 3),
        (7, 1, 5),
        (7, 1, 1),
        (7, 2, 2),
        (7, 2, 4),
        (7, 3, 1),
        (7, 3, 3),
        (8, -1, 2),
        (8, 0, 3),
        (8, 0, 1),
        (8, 1, 4),
        (8, 1, 2),
        (8, 2, 3),
        (8, 2, 5),
        (8, 2, 1),
        (8, 3, 2),
        (8, 3, 4),
    ]
Example #2
0
def test_iter_states():
    l = list(iter_states('1-3', 2, 2, True))
    assert l == [(1, -2, 2), (1, -1, 1), (1, 0, 2), (2, -2, 1), (2, -1, 2),
                 (2, 0, 1), (2, 1, 2), (3, -2, 2), (3, -1, 1), (3, 0, 2),
                 (3, 1, 1), (3, 2, 2)]
    l = list(iter_states('1, 6-8', 3, 1, False))
    assert l == [(1, -1, 1), (1, -1, 3), (1, 0, 2), (6, -1, 4), (6, -1, 2),
                 (6, 0, 3), (6, 0, 5), (6, 0, 1), (6, 1, 2), (6, 1, 4),
                 (6, 2, 1), (6, 2, 3), (6, 3, 2), (6, 3, 4), (7, -1, 3),
                 (7, -1, 1), (7, 0, 4), (7, 0, 2), (7, 1, 3), (7, 1, 5),
                 (7, 1, 1), (7, 2, 2), (7, 2, 4), (7, 3, 1), (7, 3, 3),
                 (8, -1, 2), (8, 0, 3), (8, 0, 1), (8, 1, 4), (8, 1, 2),
                 (8, 2, 3), (8, 2, 5), (8, 2, 1), (8, 3, 2), (8, 3, 4)]
Example #3
0
def main_input(args):
    # Load the template file
    with open(args.template) as f:
        template = Template(f.read())

    # Loop over all atomic states and make input files
    for number, charge, mult in iter_states(args.elements, args.max_cation, args.max_anion, args.hund):
        args.program.write_input(number, charge, mult, template, args.overwrite)

    # Write a script that will run all computations (also those created previously)
    args.program.write_run_script()
Example #4
0
def main_input(args):
    # Load the template file
    with open(args.template) as f:
        template = Template(f.read())

    # Loop over all atomic states and make input files
    for number, charge, mult in iter_states(args.elements, args.max_cation,
                                            args.max_anion, args.hund):
        args.program.write_input(number, charge, mult, template,
                                 args.overwrite)

    # Write a script that will run all computations (also those created previously)
    args.program.write_run_script()