def wrapper_test():
try:
init()
fun_methylene()
finally:
finish()
remove_plams_dir()
@attr('slow')
def test_ADFGeometry_Constraint():
"""
Test "freeze" and "selected_atoms" keywords for constrained geometry
optimizations.
"""
an = plams.Molecule('test/test_files/an.xyz', 'xyz')
# optimize only H atoms
s = Settings()
s.freeze = [1, 2, 3]
result1 = adf(templates.geometry.overlay(s), an)
geom1 = result1.molecule
# optimize only H atoms
s = Settings()
s.selected_atoms = ['H']
result2 = adf(templates.geometry.overlay(s), an)
geom2 = result2.molecule
r = run(gather(geom1, geom2), n_processes=1)
assert str(r[0]) == str(r[1])
if __name__ == "__main__":
plams.init()
test_ADFGeometry_Constraint
plams.finish()