[pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

dpgen2/exploration/task/customized_lmp_template_task_group.py

@@ -180,16 +180,22 @@ def _make_customized_task_group(
  # run shell command with dpgen2.utils.run_command
  ret, out, err = run_command(ss, shell=True)
  if ret != 0:
- logging.error("".join((
- f"customized shell command {ss} failed with return code {ret}\n",
- "out msg",
- out,
- "\n",
- "err msg",
- err,
- "\n",
- )))
- raise FatalError(f"customized shell command {ss} failed with return code {ret}")
+ logging.error(
+ "".join(
+ (
+ f"customized shell command {ss} failed with return code {ret}\n",
+ "out msg",
+ out,
+ "\n",
+ "err msg",
+ err,
+ "\n",
+ )
+ )
+ )
+ raise FatalError(
+ f"customized shell command {ss} failed with return code {ret}"
+ )
  # loop over all pattern matched result dirs
  for ff in [
  ii for ii in sorted(os.listdir(os.getcwd())) if Path(ii).is_dir()

dpgen2/fp/gaussian.py

@@ -156,9 +156,11 @@ def run_task(
  command = " ".join([command, gaussian_input_name])
  ret, out, err = run_command(command, shell=True)
  if ret != 0:
- logging.error("".join((
- "gaussian failed\n", "out msg", out, "\n", "err msg", err, "\n"
- )))
+ logging.error(
+ "".join(
+ ("gaussian failed\n", "out msg", out, "\n", "err msg", err, "\n")
+ )
+ )
  raise TransientError("gaussian failed")
  # convert the output to deepmd/npy format
  sys = dpdata.LabeledSystem(gaussian_output_name, fmt="gaussian/log")

dpgen2/fp/vasp.py

@@ -133,9 +133,9 @@ def run_task(
  command = " ".join([command, ">", log_name])
  ret, out, err = run_command(command, shell=True)
  if ret != 0:
- logging.error("".join((
- "vasp failed\n", "out msg", out, "\n", "err msg", err, "\n"
- )))
+ logging.error(
+ "".join(("vasp failed\n", "out msg", out, "\n", "err msg", err, "\n"))
+ )
  raise TransientError("vasp failed")
  # convert the output to deepmd/npy format
  sys = dpdata.LabeledSystem("OUTCAR")

dpgen2/op/run_dp_train.py

@@ -208,9 +208,19 @@ def clean_before_quit():
  ret, out, err = run_command(command)
  if ret != 0:
  clean_before_quit()
- logging.error("".join((
- "dp train failed\n", "out msg", out, "\n", "err msg", err, "\n"
- )))
+ logging.error(
+ "".join(
+ (
+ "dp train failed\n",
+ "out msg",
+ out,
+ "\n",
+ "err msg",
+ err,
+ "\n",
+ )
+ )
+ )
  raise FatalError("dp train failed")
  fplog.write("#=================== train std out ===================\n")
  fplog.write(out)
@@ -224,9 +234,19 @@ def clean_before_quit():
  ret, out, err = run_command(["dp", "freeze", "-o", "frozen_model.pb"])
  if ret != 0:
  clean_before_quit()
- logging.error("".join((
- "dp freeze failed\n", "out msg", out, "\n", "err msg", err, "\n"
- )))
+ logging.error(
+ "".join(
+ (
+ "dp freeze failed\n",
+ "out msg",
+ out,
+ "\n",
+ "err msg",
+ err,
+ "\n",
+ )
+ )
+ )
  raise FatalError("dp freeze failed")
  fplog.write("#=================== freeze std out ===================\n")
  fplog.write(out)

dpgen2/op/run_lmp.py

@@ -152,17 +152,21 @@ def execute(
  command = " ".join([command, "-i", lmp_input_name, "-log", lmp_log_name])
  ret, out, err = run_command(command, shell=True)
  if ret != 0:
- logging.error("".join((
- "lmp failed\n",
- "command was",
- command,
- "out msg",
- out,
- "\n",
- "err msg",
- err,
- "\n",
- )))
+ logging.error(
+ "".join(
+ (
+ "lmp failed\n",
+ "command was",
+ command,
+ "out msg",
+ out,
+ "\n",
+ "err msg",
+ err,
+ "\n",
+ )
+ )
+ )
  raise TransientError("lmp failed")
 
  ret_dict = {