def test_split_file_odd(create_dummy_file):
filename, split_files = create_dummy_file("\n".join(list("abcdefg")))
split_file(filename, 3)
read_lines = []
for filename in split_files:
assert os.path.exists(filename)
with open(filename, "r") as fileobj:
read_lines.append(fileobj.read())
assert read_lines[0] == "a\nb\nc"
assert read_lines[1] == "d\ne"
assert read_lines[2] == "f\ng"
def _multiprocess_smiles(args: argparse.Namespace) -> None:
def create_cmd(index, filename):
cmd_args = [
"aizynthcli",
"--smiles",
filename,
"--config",
args.config,
"--output",
hdf_files[index - 1],
]
if args.policy:
cmd_args.extend(["--policy", args.policy])
if args.stocks:
cmd_args.append("--stocks")
cmd_args.extend(args.stocks)
if args.cluster:
cmd_args.append("--cluster")
return cmd_args
if not os.path.exists(args.smiles):
raise ValueError(
"For multiprocessing execution the --smiles argument needs to be a filename"
)
setup_logger(logging.INFO)
filenames = split_file(args.smiles, args.nproc)
hdf_files = [tempfile.mktemp(suffix=".hdf") for _ in range(args.nproc)]
start_processes(filenames, "aizynthcli", create_cmd)
if not all(os.path.exists(filename) for filename in hdf_files):
raise FileNotFoundError(
"Not all output files produced. Please check the individual log files: 'aizynthcli*.log'"
)
cat_hdf_files(hdf_files, args.output or "output.hdf5")