File: test_build.py

package info (click to toggle)
python-ase 3.26.0-2
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • size: 15,484 kB
  • sloc: python: 148,112; xml: 2,728; makefile: 110; javascript: 47
file content (26 lines) | stat: -rw-r--r-- 627 bytes parent folder | download
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
# fmt: off
import numpy as np

from ase import Atom, Atoms


def test_build():

    a = Atoms([Atom('Cu')])
    a.positions[:] += 1.0
    print(a.get_positions(), a.positions)
    a = a + a
    a += a
    a.append(Atom('C'))
    a += Atoms([])
    a += Atom('H', magmom=1)
    print(a.get_initial_magnetic_moments())
    print(a[0].number)
    print(a[[0, 1]].get_atomic_numbers())
    print(a[np.array([1, 1, 0, 0, 1, 0], bool)].get_atomic_numbers())
    print(a[::2].get_atomic_numbers())
    print(a.get_chemical_symbols())
    del a[2]
    print(a.get_chemical_symbols())
    del a[-2:]
    print(a.get_chemical_symbols())