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)
