def verify_input(self, data):
program = data.meta.program.lower()
if program not in qcng.list_all_procedures():
return "Procedure '{}' not available in QCEngine.".format(program)
program = data.meta.qc_spec["program"].lower()
if program not in qcng.list_all_programs():
return "Program '{}' not available in QCEngine.".format(program)
return True
def verify_input(self, data):
program = data.meta.program.lower()
if program not in qcng.list_all_programs():
return f"Program '{program}' not available in QCEngine."
if data.meta.dict().get("protocols", None) is not None:
try:
qcel.models.results.ResultProtocols(**data.meta.protocols)
except Exception as e:
return f"Could not validate protocols: {str(e)}"
return True
def test_list_programs():
r = qcng.list_all_programs()
assert r >= {"psi4", "rdkit", "molpro", "dftd3"}
