with open(args["input"], 'w') as f: json.dump(json_data, f) if args["output"] != "stdout": os.unlink(args["output"]) sys.exit() # Read input with open(args["input"]) as f: content = f.read() # Preprocess if not args["skip_preprocessor"]: # PSI_SCRATCH must be set before this call! content = psi4.process_input(content) # Handle Verbose if args["verbose"]: psi4.core.print_out('\nParsed Psithon:') psi4.core.print_out(content) psi4.core.print_out('-' * 75) # Handle Messy _clean_functions = [psi4.core.clean, psi4.extras.clean_numpy_files] if args["messy"]: if sys.version_info >= (3, 0): for func in _clean_functions: atexit.unregister(func) else:
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) # Handle Verbose if args["verbose"]: psi4.core.print_out('\nParsed Psithon:') psi4.core.print_out(content) psi4.core.print_out('-' * 75) # Handle Messy if args["messy"]: import atexit for handler in atexit._exithandlers: if handler[0] == psi4.core.clean: atexit._exithandlers.remove(handler)