args["input"] = os.path.normpath(args["input"]) # Setup outfile if args["append"] is None: args["append"] = False if args["output"] != "stdout": psi4.core.set_output_file(args["output"], args["append"]) # Set a few options if args["prefix"] is not None: psi4.core.set_psi_file_prefix(args["prefix"]) psi4.core.set_num_threads(int(args["nthread"]), quiet=True) psi4.core.set_memory_bytes(524288000, True) psi4.extras._input_dir_ = os.path.dirname(os.path.abspath(args["input"])) psi4.print_header() start_time = datetime.datetime.now() # Prepare scratch for inputparser if args["scratch"] is not None: if not os.path.isdir(args["scratch"]): raise Exception("Passed in scratch is not a directory (%s)." % args["scratch"]) psi4.core.IOManager.shared_object().set_default_path(os.path.abspath(os.path.expanduser(args["scratch"]))) # If this is a json call, compute and stop if args["json"]: with open(args["input"], 'r') as f: json_data = json.load(f) psi4.extras._success_flag_ = True
raise KeyError("The file %s does not exist." % args["input"]) args["input"] = os.path.normpath(args["input"]) # Setup outfile if args["append"] is None: args["append"] = False if args["output"] != "stdout": psi4.core.set_output_file(args["output"], args["append"]) # Set a few options if args["prefix"] is not None: psi4.core.set_psi_file_prefix(args["prefix"]) psi4.core.set_nthread(int(args["nthread"])) psi4.core.set_memory(524288000, True) psi4.extras._input_dir_ = os.path.dirname(os.path.abspath(args["input"])) psi4.print_header() # Read input with open(args["input"]) as f: content = f.read() if args["scratch"] is not None: if not os.path.isdir(args["scratch"]): raise Exception("Passed in scratch is not a directory (%s)." % args["scratch"]) psi4.core.set_environment("PSI_SCRATCH", args["scratch"]) # Preprocess if not args["skip_preprocessor"]: # PSI_SCRATCH must be set before this call! content = psi4.process_input(content)