def test_vdw_rahm_cation(): charge = 1 vdwtype = "rahm" scale = 1 mol = acetylene() vdw = mol.get_vdw(charge, vdwtype, scale) assert (vdw[0] - 3.14755509) < epsilon assert (vdw[1] - 2.33524772) < epsilon
def test_vdw_truhlar(): charge = 0 vdwtype = "truhlar" scale = 1 mol = acetylene() vdw = mol.get_vdw(charge, vdwtype, scale) assert (vdw[0] - 2.95785383) < epsilon assert (vdw[1] - 1.78869157) < epsilon
def test_vdw_rahm_anion(): charge = -1 vdwtype = "rahm" scale = 1 mol = acetylene() vdw = mol.get_vdw(charge, vdwtype, scale) assert (vdw[0] - 3.46449846) < epsilon assert (vdw[1] - 2.73535295) < epsilon
def test_vdw_truhlar_angstrom(): charge = 0 vdwtype = "truhlar" scale = Bohr mol = acetylene() vdw = mol.get_vdw(charge, vdwtype, scale) assert (vdw[0] - 1.56522884) < epsilon assert (vdw[1] - 0.94653482) < epsilon
def test_vdw_truhlar_cation(): charge = 1 vdwtype = "truhlar" scale = 1 mol = acetylene() vdw = mol.get_vdw(charge, vdwtype, scale) assert (vdw[0] - 2.82962024) < epsilon assert (vdw[1] - 1.66803409) < epsilon
def test_vdw_truhlar_anion(): charge = -1 vdwtype = "truhlar" scale = 1 mol = acetylene() vdw = mol.get_vdw(charge, vdwtype, scale) assert (vdw[0] - 3.11454912) < epsilon assert (vdw[1] - 1.95382353) < epsilon
def test_vdw_rahm_angstrom(): charge = 0 vdwtype = "rahm" scale = Bohr mol = acetylene() vdw = mol.get_vdw(charge, vdwtype, scale) assert (vdw[0] - 1.74109725) < epsilon assert (vdw[1] - 1.32514874) < epsilon
def test_vdw_rahm(): charge = 0 vdwtype = "rahm" scale = 1 mol = acetylene() vdw = mol.get_vdw(charge, vdwtype, scale) assert (vdw[0] - 3.29019696) < epsilon assert (vdw[1] - 2.5041682) < epsilon
def acetylene_xyz(tmpdir_factory): """Write an acetylene molecule to a data file in a temporary directory.""" name = "acetylene.xyz" dn = tmpdir_factory.mktemp("test_acetylene", numbered=True) fn = dn.join(name) dn = str(dn) fn = str(fn) mol = acetylene() mol.writeMolecule(name=name, path=dn) return fn
def test_alp_anion(): charge = -1 mol = acetylene() alp = mol.get_alp(charge) assert (alp[0] - 9.42323948) < epsilon assert (alp[1] - 3.25063226) < epsilon
def test_bonds_acetylene(): mol = acetylene() bonds = mol.get_bonds() assert bonds[0] == [1] assert bonds[1] == [0]
def test_eeq_cation(): charge = 1 mol = acetylene() eeq = mol.get_eeq(charge) assert (eeq[0] - 0.59769359) < epsilon assert (eeq[1] - 0.40230641) < epsilon
def test_alp(): charge = 0 mol = acetylene() alp = mol.get_alp(charge) assert (alp[0] - 6.56554674) < epsilon assert (alp[1] - 1.75193793) < epsilon
def test_eeq_anion(): charge = -1 mol = acetylene() eeq = mol.get_eeq(charge) assert (eeq[0] - -0.94103071) < epsilon assert (eeq[1] - -0.05896929) < epsilon
def test_eeq(): charge = 0 mol = acetylene() eeq = mol.get_eeq(charge) assert (eeq[0] - -0.17166856) < epsilon assert (eeq[1] - 0.17166856) < epsilon
def test_cns_cov_acetylene(): cntype = "cov" mol = acetylene() cns = mol.get_cns(cntype) assert (cns[0] - 0.9878465) < epsilon assert (cns[1] - 0.9878465) < epsilon
def test_cns_exp_acetylene(): cntype = "exp" mol = acetylene() cns = mol.get_cns(cntype) assert (cns[0] - 0.9867892) < epsilon assert (cns[1] - 0.9867892) < epsilon
def test_alp_cation(): charge = 1 mol = acetylene() alp = mol.get_alp(charge) assert (alp[0] - 4.81427623) < epsilon assert (alp[1] - 1.07449632) < epsilon