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")
def test_start_processes(shared_datadir, tmpdir):
def create_cmd(index, filename):
return [
"python",
str(shared_datadir / "dummy.py"), f"{filename}-{index}"
]
start_processes(["dummy", "dummy"], str(tmpdir / "log"), create_cmd, 2)
for index in [1, 2]:
logfile = str(tmpdir / f"log{index}.log")
assert os.path.exists(logfile)
with open(logfile, "r") as fileobj:
lines = fileobj.read()
assert lines == f"dummy-{index}\n"
def test_start_processes(tmpdir):
script_filename = str(tmpdir / "dummy.py")
with open(script_filename, "w") as fileobj:
fileobj.write(
"import sys\nimport time\nprint(sys.argv[1])\ntime.sleep(2)\n")
def create_cmd(index, filename):
return ["python", script_filename, f"{filename}-{index}"]
start_processes(["dummy", "dummy"], str(tmpdir / "log"), create_cmd, 2)
for index in [1, 2]:
logfile = str(tmpdir / f"log{index}.log")
assert os.path.exists(logfile)
with open(logfile, "r") as fileobj:
lines = fileobj.read()
assert lines == f"dummy-{index}\n"