def from_dict(cls, d):
h = QChemErrorHandler(input_file=d["input_file"],
output_file=d["output_file"],
ex_backup_list=d["ex_backup_list"],
rca_gdm_thresh=d["rca_gdm_thresh"],
scf_max_cycles=d["scf_max_cycles"],
geom_max_cycles=d["geom_max_cycles"])
h.outdata = d["outdata"]
h.qcinp = QcInput.from_dict(d["qcinp"]) if d["qcinp"] else None
h.error_step_id = d["error_step_id"]
h.errors = d["errors"]
h.fix_step = QcTask.from_dict(d["fix_step"]) if d["fix_step"] else None
return h
def test_to_and_from_dict(self):
qctask1 = QcTask(mol, title="Test Methane Opt", exchange="B3LYP",
jobtype="Opt", basis_set="6-31+G*")
qctask2 = QcTask(molecule="read", title="Test Methane Frequency",
exchange="B3LYP", jobtype="Freq",
basis_set="6-31+G*")
qctask3 = QcTask(title="Test Methane Single Point Energy",
exchange="B3LYP", jobtype="SP",
basis_set="6-311+G(3df,2p)")
qcinp1 = QcInput(jobs=[qctask1, qctask2, qctask3])
d1 = qcinp1.to_dict
qcinp2 = QcInput.from_dict(d1)
d2 = qcinp2.to_dict
self.assertEqual(d1, d2)
