File: test_orca.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 (20 lines) | stat: -rw-r--r-- 477 bytes parent folder | download 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
 
def test_orca():
    from ase.optimize import BFGS
    from ase.atoms import Atoms
    from ase.calculators.orca import ORCA


    atoms = Atoms('OHH',
                  positions=[(0, 0, 0), (1, 0, 0), (0, 1, 0)])

    atoms.calc = ORCA(label='water',
                      orcasimpleinput='BLYP def2-SVP')


    opt = BFGS(atoms)
    opt.run(fmax=0.05)

    final_energy = atoms.get_potential_energy()
    print(final_energy)

    assert abs(final_energy + 2077.24420) < 1.0