Esempio n. 1
0
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
Esempio n. 2
0
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')