def test_vdw_rahm_angstrom(): charge = 0 vdwtype = "rahm" scale = Bohr mol = ch_radical() vdw = mol.get_vdw(charge, vdwtype, scale) assert np.isclose(vdw[0], 1.74109725) assert np.isclose(vdw[1], 1.32514874)
def test_vdw_truhlar_anion(): charge = -1 vdwtype = "truhlar" scale = 1 mol = ch_radical() vdw = mol.get_vdw(charge, vdwtype, scale) assert np.isclose(vdw[0], 3.11454912) assert np.isclose(vdw[1], 1.95382353)
def test_vdw_truhlar_angstrom(): charge = 0 vdwtype = "truhlar" scale = Bohr mol = ch_radical() vdw = mol.get_vdw(charge, vdwtype, scale) assert np.isclose(vdw[0], 1.56522884) assert np.isclose(vdw[1], 0.94653482)
def test_vdw_truhlar_cation(): charge = 1 vdwtype = "truhlar" scale = 1 mol = ch_radical() vdw = mol.get_vdw(charge, vdwtype, scale) assert np.isclose(vdw[0], 2.82962024) assert np.isclose(vdw[1], 1.66803409)
def test_vdw_truhlar(): charge = 0 vdwtype = "truhlar" scale = 1 mol = ch_radical() vdw = mol.get_vdw(charge, vdwtype, scale) assert np.isclose(vdw[0], 2.95785383) assert np.isclose(vdw[1], 1.78869157)
def test_vdw_rahm_anion(): charge = -1 vdwtype = "rahm" scale = 1 mol = ch_radical() vdw = mol.get_vdw(charge, vdwtype, scale) assert np.isclose(vdw[0], 3.46449846) assert np.isclose(vdw[1], 2.73535295)
def test_vdw_rahm_cation(): charge = 1 vdwtype = "rahm" scale = 1 mol = ch_radical() vdw = mol.get_vdw(charge, vdwtype, scale) assert np.isclose(vdw[0], 3.14755509) assert np.isclose(vdw[1], 2.33524772)
def test_vdw_rahm(): charge = 0 vdwtype = "rahm" scale = 1 mol = ch_radical() vdw = mol.get_vdw(charge, vdwtype, scale) assert np.isclose(vdw[0], 3.29019696) assert np.isclose(vdw[1], 2.5041682)
def ch_radical_xyz(tmpdir_factory): """Write a ch radical molecule to a data file in a temporary directory.""" name = "ch_radical.xyz" dn = tmpdir_factory.mktemp("test_ch_radical", numbered=True) fn = dn.join(name) dn = str(dn) fn = str(fn) mol = ch_radical() mol.writeMolecule(name=name, path=dn) return fn
def test_eeq_anion(): charge = -1 mol = ch_radical() eeq = mol.get_eeq(charge) assert np.isclose(eeq[0], -0.94103071) assert np.isclose(eeq[1], -0.05896929)
def test_eeq_cation(): charge = 1 mol = ch_radical() eeq = mol.get_eeq(charge) assert np.isclose(eeq[0], 0.59769359) assert np.isclose(eeq[1], 0.40230641)
def test_cns_exp_ch_radical(): cntype = "exp" mol = ch_radical() cns = mol.get_cns(cntype) assert np.isclose(cns[0], 0.9867892708145132) assert np.isclose(cns[1], 0.9867892708145132)
def test_cns_cov_ch_radical(): cntype = "cov" mol = ch_radical() cns = mol.get_cns(cntype) assert np.isclose(cns[0], 0.9189476178185281) assert np.isclose(cns[1], 0.9189476178185281)
def test_alp_anion(): charge = -1 mol = ch_radical() alp = mol.get_alp(charge) assert np.isclose(alp[0], 9.42323948) assert np.isclose(alp[1], 3.25063226)
def test_eeq(): charge = 0 mol = ch_radical() eeq = mol.get_eeq(charge) assert np.isclose(eeq[0], -0.17166856) assert np.isclose(eeq[1], 0.17166856)
def test_alp_cation(): charge = 1 mol = ch_radical() alp = mol.get_alp(charge) assert np.isclose(alp[0], 4.81427623) assert np.isclose(alp[1], 1.07449632)
def test_cns_erf_ch_radical(): cntype = "erf" mol = ch_radical() cns = mol.get_cns(cntype) assert np.isclose(cns[0], 0.9878465867658608) assert np.isclose(cns[1], 0.9878465867658608)
def test_alp(): charge = 0 mol = ch_radical() alp = mol.get_alp(charge) assert np.isclose(alp[0], 6.56554674) assert np.isclose(alp[1], 1.75193793)
def test_bonds_ch_radical(): mol = ch_radical() bonds = mol.get_bonds() assert bonds[0] == [1] assert bonds[1] == [0]