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# fmt: off
import os
import pytest
from ase import Atoms
from ase.calculators.vasp import Vasp
@pytest.fixture()
def atoms_co():
"""Simple atoms object for testing with a single CO molecule"""
d = 1.14
atoms = Atoms('CO', positions=[(0, 0, 0), (0, 0, d)], pbc=True)
atoms.center(vacuum=5)
return atoms
@pytest.fixture()
def atoms_2co():
"""Simple atoms object for testing with 2x CO molecules"""
d = 1.14
atoms = Atoms('CO', positions=[(0, 0, 0), (0, 0, d)], pbc=True)
atoms.extend(Atoms('CO', positions=[(0, 2, 0), (0, 2, d)]))
atoms.center(vacuum=5.)
return atoms
@pytest.fixture()
def atoms_nh3():
"""Simple atoms object for testing with a planar NH3 molecule"""
d1 = 0.5
d2 = 0.87
atoms = Atoms(
'NH3', positions=[
(0, 0, 0), (0, d1, d2), (0, -d1, d2), (0, 0, -1.)], pbc=True)
atoms.center(vacuum=5)
return atoms
@pytest.fixture()
def mock_vasp_calculate(monkeypatch):
"""Fixture which mocks the VASP run method, so a calculation cannot run.
Acts as a safeguard for tests which want to test VASP,
but avoid accidentally launching a calculation"""
def _mock_run(self, command=None, out=None, directory=None):
assert False, 'Test attempted to launch a calculation'
# Patch the calculate and run methods, so we're certain
# calculations aren't accidentally launched
monkeypatch.setattr('ase.calculators.vasp.Vasp._run', _mock_run)
return
@pytest.fixture()
def clear_vasp_envvar(monkeypatch):
"""Clear the environment variables which can be used to launch
a VASP calculation."""
for envvar in Vasp.env_commands:
monkeypatch.delenv(envvar, raising=False)
assert envvar not in os.environ
return
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