[Code scan] Align CALYPSO DP optimization default command with prepared model file

[njzjz]

Found by Codex global repository scan of deepmodeling/dpgen2 at commit 2679611a3704f5c2646c8cb353e34177518db758.

PrepCalyDPOptim first looks for TensorFlow frozen models and symlinks the selected model under that filename:

dpgen2/dpgen2/op/prep_caly_dp_optim.py

Lines 121 to 129 in 2679611

	group_size = ip["template_slice_config"].get("group_size", len(poscar_list))
	model_name = "frozen_model.pb"
	model_list = [model.resolve() for model in models_dir.rglob(model_name)]
	if len(model_list) == 0:
	model_name = "model.ckpt.pt"
	model_list = [model.resolve() for model in models_dir.rglob(model_name)]
	model_list = sorted(model_list, key=lambda x: str(x).split(".")[1])
	model_file = model_list[0]

dpgen2/dpgen2/op/prep_caly_dp_optim.py

Lines 144 to 148 in 2679611

	with set_directory(opt_path):
	for poscar in _poscar_list:
	Path(poscar.name).symlink_to(poscar)
	Path(model_name).symlink_to(model_file)
	Path(caly_run_opt_file.name).symlink_to(caly_run_opt_file)

But RunCalyDPOptim defaults to a PyTorch checkpoint filename:

dpgen2/dpgen2/op/run_caly_dp_optim.py

Lines 103 to 117 in 2679611

	config = ip["config"] if ip["config"] is not None else {}
	command = config.get(
	"run_opt_command", "python -u calypso_run_opt.py model.ckpt.pt"
	)
	work_dir = Path(ip["task_name"])
	with set_directory(work_dir):
	# link input files
	for ii in input_files:
	iname = ii.name
	Path(iname).symlink_to(ii)
	if finished == "false":
	ret, out, err = run_command(command, shell=True)

For the default TensorFlow path, the task directory contains frozen_model.pb, while the default command tries to load model.ckpt.pt. The optimization step fails unless users manually override run_opt_command.

Suggested fix: make the default command match the model file that PrepCalyDPOptim symlinks, or pass the selected model filename explicitly into the generated command.