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
27
28
29
30
31
32
33
34
35
36
|
"""Tests for `MolecularDynmics.irun`."""
import pytest
from ase.atoms import Atoms
from ase.build import bulk
from ase.calculators.calculator import compare_atoms
from ase.calculators.emt import EMT
from ase.md.npt import NPT
from ase.units import fs
@pytest.fixture(name='atoms0')
def fixture_atoms0():
"""Make `atoms0`."""
atoms = bulk('Au', cubic=True)
atoms.rattle(stdev=0.15)
return atoms
@pytest.fixture(name='atoms')
def fixture_atoms(atoms0):
"""Make `atoms`."""
atoms = atoms0.copy()
atoms.calc = EMT()
return atoms
def test_irun_start(atoms0: Atoms, atoms: Atoms) -> None:
"""Test if `irun` works."""
with NPT(atoms, timestep=1.0 * fs, temperature_K=1000.0) as md:
irun = md.irun(steps=10)
next(irun) # Initially it yields without yet having performed a step:
assert not compare_atoms(atoms0, atoms)
next(irun) # Now it must have performed a step:
assert compare_atoms(atoms0, atoms) == ['positions']
|
