File: test_ace.py

package info (click to toggle)
python-ase 3.21.1-2
  • links: PTS, VCS
  • area: main
  • in suites: bullseye
  • size: 13,936 kB
  • sloc: python: 122,428; xml: 946; makefile: 111; javascript: 47
file content (11 lines) | stat: -rw-r--r-- 272 bytes parent folder | download 
1
2
3
4
5
6
7
8
9
10
11
 
from ase import Atoms
from ase.calculators.acemolecule import ACE


def test_ace():
    label = "test"
    mol = Atoms('H2',[(0, 0, 0),(0, 0, 0.7)])
    basic = [dict(Cell= '5.0')]
    ace = ACE(label=label, BasicInformation=basic)
    mol.calc = ace
    mol.get_forces()