def test_conf_class():
h2_conf = Conformer(
name='h2_conf',
charge=0,
mult=1,
atoms=[Atom('H', 0.0, 0.0, 0.0),
Atom('H', 0.0, 0.0, 0.7)])
assert hasattr(h2_conf, 'optimise')
assert hasattr(h2_conf, 'dist_consts')
assert h2_conf.n_atoms == 2
assert h2_conf.energy is None
assert h2_conf.dist_consts is None
h2_conf.optimise(method=orca)
assert h2_conf.energy == -1.160780546661
assert h2_conf.atoms is not None
assert h2_conf.n_atoms == 2
# Check that if the conformer calculation does not complete successfully
# then don't raise an exception for a conformer
h2_conf_broken = Conformer(
name='h2_conf_broken',
charge=0,
mult=1,
atoms=[Atom('H', 0.0, 0.0, 0.0),
Atom('H', 0.0, 0.0, 0.7)])
h2_conf_broken.optimise(method=orca)
assert h2_conf_broken.atoms is None
assert h2_conf_broken.n_atoms == 0
def test_conf_class():
os.chdir(os.path.join(here, 'data', 'conformers'))
h2_conf = Conformer(
name='h2_conf',
charge=0,
mult=1,
atoms=[Atom('H', 0.0, 0.0, 0.0),
Atom('H', 0.0, 0.0, 0.7)])
assert hasattr(h2_conf, 'optimise')
assert hasattr(h2_conf, 'dist_consts')
assert h2_conf.n_atoms == 2
assert h2_conf.energy is None
assert h2_conf.dist_consts is None
h2_conf.optimise(method=orca)
assert h2_conf.energy == -1.160780546661
assert h2_conf.atoms is not None
assert h2_conf.n_atoms == 2
# Check that if the conformer calculation does not complete successfully then
# don't raise an exception for a conformer
h2_conf_broken = Conformer(
name='h2_conf_broken',
charge=0,
mult=1,
atoms=[Atom('H', 0.0, 0.0, 0.0),
Atom('H', 0.0, 0.0, 0.7)])
h2_conf_broken.optimise(method=orca)
assert h2_conf_broken.atoms is None
assert h2_conf_broken.n_atoms == 0
os.remove('h2_conf_opt_orca.inp')
os.remove('h2_conf_broken_opt_orca.inp')
os.chdir(here)