def eneyne_ne_psi4mols(): if not is_program_new_enough("psi4", "1.4a1.dev55"): pytest.skip("Psi4 requires at least Psi4 v1.3rc2") import psi4 eneyne = psi4.core.Molecule.from_string(seneyne) ne = psi4.core.Molecule.from_string(sne) mols = { 'eneyne': { 'dimer': eneyne, 'mA': eneyne.extract_subsets(1), 'mB': eneyne.extract_subsets(2), 'mAgB': eneyne.extract_subsets(1, 2), 'gAmB': eneyne.extract_subsets(2, 1), }, 'ne': { 'atom': ne, } } return mols
def eneyne_ne_psi4mols(): if not is_program_new_enough("psi4", "1.3rc2"): pytest.skip("Psi4 requires at least Psi4 v1.3rc2") import psi4 eneyne = psi4.core.Molecule.from_string(seneyne) ne = psi4.core.Molecule.from_string(sne) mols = { 'eneyne': { 'dimer': eneyne, 'mA': eneyne.extract_subsets(1), 'mB': eneyne.extract_subsets(2), 'mAgB': eneyne.extract_subsets(1, 2), 'gAmB': eneyne.extract_subsets(2, 1), }, 'ne': { 'atom': ne, } } return mols
def eneyne_ne_qcdbmols(): if not is_program_new_enough("psi4", "1.4a1.dev55"): pytest.skip("Psi4 requires at least Psi4 v1.3rc2") from psi4.driver import qcdb eneyne = qcdb.Molecule(seneyne) ne = qcdb.Molecule(sne) mols = { 'eneyne': { 'dimer': eneyne, 'mA': eneyne.extract_subsets(1), 'mB': eneyne.extract_subsets(2), 'mAgB': eneyne.extract_subsets(1, 2), 'gAmB': eneyne.extract_subsets(2, 1), }, 'ne': { 'atom': ne, } } return mols
def eneyne_ne_qcdbmols(): if not is_program_new_enough("psi4", "1.3rc2"): pytest.skip("Psi4 requires at least Psi4 v1.3rc2") from psi4.driver import qcdb eneyne = qcdb.Molecule(seneyne) ne = qcdb.Molecule(sne) mols = { 'eneyne': { 'dimer': eneyne, 'mA': eneyne.extract_subsets(1), 'mB': eneyne.extract_subsets(2), 'mAgB': eneyne.extract_subsets(1, 2), 'gAmB': eneyne.extract_subsets(2, 1), }, 'ne': { 'atom': ne, } } return mols