def test_exchange_move_single(self):
for cell in _cells:
minimization.optimize(
cell, {
(0, 0): potential.LennardJonesType(lambda_=-1),
(1, 1): potential.LennardJonesType(lambda_=-1),
(0, 1): potential.LennardJonesType()
},
6,
log_level=2,
basin_kwargs=dict(niter=10),
exchange_move=1,
vector_move=0,
scale_move=0,
atom_move=0,
cluster_move=0,
exchange_select=0.0)
for cell in _cells:
minimization.optimize(
cell, {
(0, 0): potential.LennardJonesType(lambda_=-1),
(1, 1): potential.LennardJonesType(lambda_=-1),
(0, 1): potential.LennardJonesType()
},
6,
log_level=2,
basin_kwargs=dict(niter=10),
exchange_move=1,
vector_move=0,
scale_move=0,
atom_move=0,
cluster_move=0,
exchange_select=-1.0)
def run_minimizations(test=None):
for cell in _cells:
if __name__ == "__main__":
visualization.cell_mayavi(cell, [3] * cell.dimensions,
[1] * cell.atom_types)
from paccs import similarity
results = minimization.optimize(
cell,
{
(0, 0): potential.LennardJonesType(lambda_=-1, n=12),
(1, 1): potential.LennardJonesType(lambda_=-1, n=12),
(0, 1): potential.LennardJonesType(n=12)
},
6,
log_level=2,
initial_kwargs=dict(options=dict(disp=False)),
# These options are chosen for testing speed, not accurate results!
basin_kwargs=dict(T=0.3,
niter=25,
interval=5,
niter_success=10,
minimizer_kwargs=dict(options=dict(disp=False))),
final_kwargs=dict(options=dict(disp=False)),
save_count=10,
save_filter=similarity.Energy(1e-2),
save_all=False)
last_result = results[-1]
if test:
test.assertLessEqual(len(results), 10)
energies = [energy for cell, energy, wall, proc in results]
for energy_index_1 in range(len(energies)):
for energy_index_2 in range(energy_index_1 + 1, len(energies)):
test.assertGreater(
abs(energies[energy_index_1] -
energies[energy_index_2]), 1e-2)
test.assertEqual(last_result,
min(results, key=lambda result: result[1]))
if __name__ == "__main__":
for index, (cell, energy) in enumerate(results):
print("{} of {}: {} with E={}".format(index + 1, len(results),
cell, energy))
visualization.cell_mayavi(cell, [3] * cell.dimensions,
[1] * cell.atom_types)