def test_engine_terachem_geometric(tmpdir):
"""
Testing EngineTerachem by geomeTRIC
"""
tmpdir.chdir()
with open('run.in', 'w') as outfile:
outfile.write("""
coordinates start.xyz
run gradient
basis 6-31g*
method rb3lyp
charge 0
spinmult 1
dispersion yes
scf diis+a
maxit 50
""")
with open('start.xyz', 'w') as outfile:
outfile.write("""4\n
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
""")
engine = EngineTerachem(input_file='run.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(-151.5334, 0.0001) == m.qm_energies[0]
except subprocess.CalledProcessError:
pass
def test_engine_terachem_native():
"""
Testing EngineTerachem
"""
os.mkdir('test.tmp')
os.chdir('test.tmp')
with open('run.in', 'w') as outfile:
outfile.write("""
coordinates start.xyz
run minimize
basis 6-31g*
method rb3lyp
charge 0
spinmult 1
dispersion yes
scf diis+a
maxit 50
""")
with open('start.xyz', 'w') as outfile:
outfile.write("""4\n
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
""")
engine = EngineTerachem(input_file='run.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(-151.5334, 0.0001) == m.qm_energies[0]
except subprocess.CalledProcessError:
pass
os.chdir('..')
shutil.rmtree('test.tmp')