def test_engine_psi4_geometric(tmpdir):
"""
Testing EnginePsi4 by geomeTRIC
"""
tmpdir.chdir()
with open('input.dat', 'w') as psi4in:
psi4in.write("""
molecule {
0 1
H -1.116 -0.681 -0.191
O -0.519 0.008 -0.566
O 0.518 0.074 0.561
H 1.126 -0.641 0.258
units angstrom
}
set basis 6-31g
gradient('mp2')
""")
engine = EnginePsi4(input_file='input.dat')
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(-150.9647, 0.0001) == m.qm_energies[0]
except subprocess.CalledProcessError:
pass
def test_engine_psi4_native():
"""
Testing EnginePsi4
"""
os.mkdir('test.tmp')
os.chdir('test.tmp')
with open('input.dat', 'w') as psi4in:
psi4in.write("""
molecule {
0 1
H -1.116 -0.681 -0.191
O -0.519 0.008 -0.566
O 0.518 0.074 0.561
H 1.126 -0.641 0.258
units angstrom
}
set basis 6-31g
optimize('mp2')
""")
engine = EnginePsi4(input_file='input.dat', 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(-150.9647, 0.0001) == m.qm_energies[0]
except subprocess.CalledProcessError:
pass
os.chdir('..')
shutil.rmtree('test.tmp')