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"}