def test_diagnostic_factory(qcelemental_water):
calculator = MultirefPredict.diagnostic_factory("B1", molecule=qcelemental_water)
diag = calculator.computeDiagnostic()
B1Thre = 1e-6
expected = 0.006334860365228678
assert fuzzyEqual(diag, expected, B1Thre)
calculator = MultirefPredict.diagnostic_factory("A25PBE", molecule=qcelemental_water)
diag = calculator.computeDiagnostic()
A25PBEThre = 1e-6
expected = 0.1626572016077259
assert fuzzyEqual(diag, expected, A25PBEThre)
def test_diagnostic_factory_TAE(qcelemental_water):
calculator = MultirefPredict.diagnostic_factory("TAE",
molecule=qcelemental_water)
diag = calculator.computeDiagnostic()
TAEThre = 1e-6
expected = 0.28078682517214126
assert compare_recursive(diag, expected, atol=TAEThre)
def test_diagnostic_factory_A25PBE(qcelemental_water):
calculator = MultirefPredict.diagnostic_factory("A25PBE",
molecule=qcelemental_water)
diag = calculator.computeDiagnostic()
A25PBEThre = 1e-6
expected = 0.1626572016077259
assert compare_recursive(diag, expected, atol=A25PBEThre)
def test_diagnostic_factory_B1(qcelemental_water):
calculator = MultirefPredict.diagnostic_factory("B1",
molecule=qcelemental_water)
diag = calculator.computeDiagnostic()
B1Thre = 1e-6
expected = 0.006334860365228678
assert compare_recursive(diag, expected, atol=B1Thre)
def test_diagnostic_factory_D2(qcelemental_water):
Thre = 1e-6
calculator = MultirefPredict.diagnostic_factory("D2",
molecule=qcelemental_water)
diag = calculator.computeDiagnostic()
expected = {
'T1': 0.005903453140867589,
'D1': 0.012965638464472996,
'D2': 0.12885433260716933,
'New D1': 0.012965638464472996
}
print(diag)
assert compare_recursive(diag, expected, atol=Thre)
def run_fod_timeout(mol, name):
ca0_path = wfndir+"/"+name+".ca0"
cb0_path = wfndir+"/"+name+".cb0"
c0_path = wfndir+"/"+name+".c0"
if os.path.exists(ca0_path) and os.path.exists(cb0_path):
c0_path = ""
elif os.path.exists(c0_path):
ca0_path = ""
cb0_path = ""
else:
c0_path=""
ca0_path = ""
cb0_path = ""
mywfn = [ca0_path, cb0_path, c0_path]
fon = MultirefPredict.diagnostic_factory("FOD", molecule=mol,
program='terachem', molname=name, record=True, wfn = mywfn,
extras=['scr/geometry.molden'])
fon.computeDiagnostic("b3lyp")
import MultirefPredict
diagnostics_list = ["B1", "A25PBE"]
input_dict = {"xyzfile": "./geo.xyz",
"molname": "geo",
"charge": 0,
"spinmult": 1,
"rundir": './',
"program": 'psi4',
"record": True}
for diag in diagnostics_list:
MultirefPredict.diagnostic_factory(diag, **input_dict).computeDiagnostic()