def test_engine_qchem_geometric(tmpdir):
"""
Testing EngineQChem by geomeTRIC
"""
tmpdir.chdir()
with open('qc.in', 'w') as outfile:
outfile.write("""
$molecule
0 1
H -3.20093 1.59945 -0.91132
O -2.89333 1.61677 -0.01202
O -1.41314 1.60154 0.01202
H -1.10554 1.61886 0.91132
$end
$rem
jobtype force
exchange hf
basis 3-21g
geom_opt_max_cycles 150
$end
""")
engine = EngineQChem(input_file='qc.in')
assert hasattr(engine, 'M')
engine.set_dihedral_constraints([[0, 1, 2, 3, 90]])
try:
engine.optimize_geomeTRIC()
m = engine.load_geomeTRIC_output()
assert pytest.approx(-149.9420, 0.0001) == m.qm_energies[0]
except subprocess.CalledProcessError:
pass
def test_engine_qchem_native():
"""
Testing EngineQChem
"""
os.mkdir('test.tmp')
os.chdir('test.tmp')
with open('qc.in', 'w') as outfile:
outfile.write("""
$molecule
0 1
H -3.20093 1.59945 -0.91132
O -2.89333 1.61677 -0.01202
O -1.41314 1.60154 0.01202
H -1.10554 1.61886 0.91132
$end
$rem
jobtype opt
exchange hf
basis 3-21g
geom_opt_max_cycles 150
$end
""")
engine = EngineQChem(input_file='qc.in', native_opt=True)
assert hasattr(engine, 'M')
engine.set_dihedral_constraints([[0, 1, 2, 3, 90]])
try:
engine.optimize_native()
m = engine.load_native_output()
assert pytest.approx(-149.9420, 0.0001) == m.qm_energies[0]
except subprocess.CalledProcessError:
pass
os.chdir('..')
shutil.rmtree('test.tmp')