def main():
temperature = named_parameter('t', 25.0)
um = named_parameter('um', -13.0 * 10**(-3))
phase = named_parameter('phase', 'i')
radius = named_parameter('radius', 25)
upot = named_parameter('upot', numpy.arange(0.0, 10.0, 1.0))
shift = named_parameter('shift', '10')
needprev = named_parameter('needprev', [False] + [True] * (len(upot) - 1))
ischeme_elements = Constants(temperature, um, phase, radius, shift) \
>> ISE(upot, needprev)
ischeme = namedtuple_adapter(IS(ischeme_elements))
subs_history = []
compute_substitutions = partial(_compute_substitutions, subs_history)
for values in ischeme:
subs = compute_substitutions(values)
sim_config = prepare_config('./sim.i')
new_config = sim_config(subs)
sim_filename = f"{subs['filebase']}.i"
with open(sim_filename, 'w') as simfile:
simfile.writelines(new_config)
ferret_run = f'mpiexec -n 28 ferret-opt -i {sim_filename}'
procresult = run(ferret_run, shell=True)
if procresult.returncode != 0:
exit(1)
def test_named_numpy_2():
c1 = named_parameter('c1', 0.5)
x = named_parameter('x', numpy.array([1.0,2.0,3.0]))
ischeme = Constants(c1) >> ISE(x)
ischeme_content = list(namedtuple_adapter(IS(ischeme)))
assert(len(ischeme_content) == 3)
for entry, xval in zip(ischeme_content, [1.0,2.0,3.0]):
assert(entry.c1 == 0.5)
assert(entry.x == xval)
def test_namedtuple_adapter():
c1 = named_parameter('c1', 0.5)
x = named_parameter('x', [1,2,3])
y = named_parameter('y', ['a','b','c'])
ischeme = Constants(c1) >> ISE(x) >> ISE(y)
ischeme_content = list(namedtuple_adapter(IS(ischeme.nested_variables)))
assert(len(ischeme_content) == 9)
for entry, xval, yval in zip(ischeme_content, [1,1,1,2,2,2,3,3,3], ['a','b','c']*3):
assert(entry.c1 == 0.5)
assert(entry.x == xval)
assert(entry.y == yval)