Commit 9884d420 authored by Mikkel Strange's avatar Mikkel Strange

using ase 3.12 trajectories

parent e17356d8
......@@ -6,8 +6,8 @@ from ase.io.trajectory import Trajectory
from ase.constraints import FixedPlane
from ase import units
#from asap3 import EMT # Way too slow with ase.EMT !
from ase.calculators.emt import EMT
from asap3 import EMT # Way too slow with ase.EMT !
#from ase.calculators.emt import EMT
size = 2
T = 1500 # Kelvin
......@@ -41,7 +41,7 @@ dyn.attach(printenergy, interval=50)
# We also want to save the positions of all atoms after every 100th time step.
traj = Trajectory('moldyn1.traj', 'w', atoms)
dyn.attach(traj.write, interval=50)
dyn.attach(traj, interval=50)
# Now run the dynamics
printenergy()
......
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