File: pull.py

package info (click to toggle)
python-ase 3.17.0-2
  • links: PTS, VCS
  • area: main
  • in suites: buster
  • size: 16,340 kB
  • sloc: python: 117,348; makefile: 91
file content (10 lines) | stat: -rw-r--r-- 292 bytes parent folder | download | duplicates (2) 
1
2
3
4
5
6
7
8
9
10
 
import numpy as np
from ase import Atoms
from ase.calculators.emt import EMT
from ase.io import Trajectory

Cu = Atoms('Cu', pbc=(1, 0, 0), calculator=EMT())
traj = Trajectory('Cu.traj', 'w')
for a in np.linspace(2.0, 4.0, 20):
    Cu.set_cell([a, 1, 1], scale_atoms=True)
    traj.write(Cu)