File: bulk.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 (6 lines) | stat: -rw-r--r-- 228 bytes parent folder | download | duplicates (2)
1
2
3
4
5
6
from ase.build import bulk
a1 = bulk('ZnS', 'wurtzite', a=3.0, u=0.23) * (1, 2, 1)
a2 = bulk('ZnS', 'wurtzite', a=3.0, u=0.23, orthorhombic=True)
a1.cell = a2.cell
a1.wrap()
assert abs(a1.positions - a2.positions).max() < 1e-14