def test_get_psi_results_opt():
infile = os.path.join(mydir, 'data_tests', 'gbi-200.sdf')
outfile = os.path.join(mydir, 'data_tests', 'gbi-210.sdf')
m, b = get_psi_results(infile, outfile, 'opt', "output.dat", "timer.dat")
assert m == 'mp2'
assert b == 'def2-SV(P)'
# read the single mol (from generator) and get its three conformers
# confs 2 and 4 failed opt so we should have data from confs 1 3 5
mol = read_mol(outfile, True)
confs = list(next(mol).GetConfs())
assert len(confs) == 3
# get one conf and check its tag data
conf = confs[1]
# handy way to get all tags and data (.GetTag(), .GetValue())
#print([x.GetValue() for x in list(oechem.OEGetSDDataPairs(conf))])
assert oechem.OEGetSDData(
conf, 'QM Psi4 Opt. Runtime (sec) mp2/def2-SV(P)') == '2635.0'
assert oechem.OEGetSDData(
conf, 'QM Psi4 Final Opt. Energy (Har) mp2/def2-SV(P)'
) == '-582.1570265488717'
assert oechem.OEGetSDData(conf,
'QM Psi4 Opt. Steps mp2/def2-SV(P)') == '21'
assert oechem.OEGetSDData(
conf, 'QM Psi4 Initial Opt. Energy (Har) mp2/def2-SV(P)'
) == '-582.146838702714'
os.remove(outfile)
def test_get_psi_results_hess():
infile = os.path.join(mydir, 'data_tests', 'carbon-222.sdf')
outfile = os.path.join(mydir, 'data_tests', 'carbon_hess-222.sdf')
m, b = get_psi_results(infile, outfile, 'hess', "output.dat", "timer.dat")
# check the method and basis set returned
assert m == 'mp2'
assert b == 'def2-tzvp'
# check tag of Hessian calculation time for one conformer
mols = read_mol(outfile, True)
conf = list(next(mols).GetConfs())[0] # only conf of the s1 mol
assert oechem.OEGetSDData(
conf, 'QM Psi4 Hessian Runtime (sec) mp2/def2-tzvp') == '253.0'
# check a few values of the Hessian matrix for each conformer
hpickle = os.path.join(mydir, 'data_tests', 'carbon_hess-222.hess.pickle')
hdict = pickle.load(open(hpickle, 'rb'))
# mol s1, conf 1, row 10, column 23
assert hdict['s1'][1][9][22] == 0.00065859359798
# mol t1, conf 1, row 3, column 9
assert hdict['t1'][1][2][8] == -0.42670095298438
# clean up
os.remove(outfile)
os.remove(hpickle)
def test_get_psi_results_exists():
infile = os.path.join(mydir, 'data_tests', 'methane_c2p.sdf')
with pytest.raises(FileExistsError):
m, b = get_psi_results(infile,
infile,
calctype='opt',
psiout="output.dat",
timeout="timer.dat")
assert True
def test_get_psi_results_calctype():
infile = os.path.join(mydir, 'data_tests', 'methane_c2p.sdf')
outfile = os.path.join(mydir, 'data_tests', 'methane_c2p-210.sdf')
with pytest.raises(ValueError):
m, b = get_psi_results(infile,
outfile,
calctype='blah',
psiout="output.dat",
timeout="timer.dat")
assert True