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
