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),
]
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)]
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()
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()