Merge branch 'devel' into rf_finetune

deepmd/main.py

@@ -750,6 +750,29 @@ def main_parser() -> argparse.ArgumentParser:
     )
     parser_convert_backend.add_argument("INPUT", help="The input model file.")
     parser_convert_backend.add_argument("OUTPUT", help="The output model file.")
+
+    # * show model ******************************************************************
+    parser_show = subparsers.add_parser(
+        "show",
+        parents=[parser_log],
+        help="(Supported backend: PyTorch) Show the information of a model",
+        formatter_class=RawTextArgumentDefaultsHelpFormatter,
+        epilog=textwrap.dedent(
+            """\
+        examples:
+            dp --pt show model.pt model-branch type-map descriptor fitting-net
+            dp --pt show frozen_model.pth type-map descriptor fitting-net
+        """
+        ),
+    )
+    parser_show.add_argument(
+        "INPUT", help="The input checkpoint file or frozen model file"
+    )
+    parser_show.add_argument(
+        "ATTRIBUTES",
+        choices=["model-branch", "type-map", "descriptor", "fitting-net"],
+        nargs="+",
+    )
     return parser
 
 
@@ -807,6 +830,7 @@ def main():
         "compress",
         "convert-from",
         "train-nvnmd",
+        "show",
     ):
         deepmd_main = BACKENDS[args.backend]().entry_point_hook
     elif args.command is None:

deepmd/pt/entrypoints/main.py

@@ -44,6 +44,9 @@
 from deepmd.pt.train import (
     training,
 )
+from deepmd.pt.utils import (
+    env,
+)
 from deepmd.pt.utils.dataloader import (
     DpLoaderSet,
 )
@@ -282,6 +285,67 @@ def freeze(FLAGS):
     )
 
 
+def show(FLAGS):
+    if FLAGS.INPUT.split(".")[-1] == "pt":
+        state_dict = torch.load(FLAGS.INPUT, map_location=env.DEVICE)
+        if "model" in state_dict:
+            state_dict = state_dict["model"]
+        model_params = state_dict["_extra_state"]["model_params"]
+    elif FLAGS.INPUT.split(".")[-1] == "pth":
+        model_params_string = torch.jit.load(
+            FLAGS.INPUT, map_location=env.DEVICE
+        ).model_def_script
+        model_params = json.loads(model_params_string)
+    else:
+        raise RuntimeError(
+            "The model provided must be a checkpoint file with a .pt extension "
+            "or a frozen model with a .pth extension"
+        )
+    model_is_multi_task = "model_dict" in model_params
+    log.info("This is a multitask model") if model_is_multi_task else log.info(
+        "This is a singletask model"
+    )
+
+    if "model-branch" in FLAGS.ATTRIBUTES:
+        #  The model must be multitask mode
+        if not model_is_multi_task:
+            raise RuntimeError(
+                "The 'model-branch' option requires a multitask model."
+                " The provided model does not meet this criterion."
+            )
+        model_branches = list(model_params["model_dict"].keys())
+        log.info(f"Available model branches are {model_branches}")
+    if "type-map" in FLAGS.ATTRIBUTES:
+        if model_is_multi_task:
+            model_branches = list(model_params["model_dict"].keys())
+            for branch in model_branches:
+                type_map = model_params["model_dict"][branch]["type_map"]
+                log.info(f"The type_map of branch {branch} is {type_map}")
+        else:
+            type_map = model_params["type_map"]
+            log.info(f"The type_map is {type_map}")
+    if "descriptor" in FLAGS.ATTRIBUTES:
+        if model_is_multi_task:
+            model_branches = list(model_params["model_dict"].keys())
+            for branch in model_branches:
+                descriptor = model_params["model_dict"][branch]["descriptor"]
+                log.info(f"The descriptor parameter of branch {branch} is {descriptor}")
+        else:
+            descriptor = model_params["descriptor"]
+            log.info(f"The descriptor parameter is {descriptor}")
+    if "fitting-net" in FLAGS.ATTRIBUTES:
+        if model_is_multi_task:
+            model_branches = list(model_params["model_dict"].keys())
+            for branch in model_branches:
+                fitting_net = model_params["model_dict"][branch]["fitting_net"]
+                log.info(
+                    f"The fitting_net parameter of branch {branch} is {fitting_net}"
+                )
+        else:
+            fitting_net = model_params["fitting_net"]
+            log.info(f"The fitting_net parameter is {fitting_net}")
+
+
 @record
 def main(args: Optional[Union[List[str], argparse.Namespace]] = None):
     if not isinstance(args, argparse.Namespace):
@@ -304,6 +368,8 @@ def main(args: Optional[Union[List[str], argparse.Namespace]] = None):
             FLAGS.model = FLAGS.checkpoint_folder
         FLAGS.output = str(Path(FLAGS.output).with_suffix(".pth"))
         freeze(FLAGS)
+    elif FLAGS.command == "show":
+        show(FLAGS)
     else:
         raise RuntimeError(f"Invalid command {FLAGS.command}!")
 

doc/train/finetuning.md

@@ -101,11 +101,12 @@ $ dp --pt train input.json --finetune multitask_pretrained.pt --model-branch CHO
 ```
 
 :::{note}
-To check the available model branches, you can typically refer to the documentation of the pre-trained model.
-If you're still unsure about the available branches, you can try inputting an arbitrary branch name.
-This will prompt an error message that displays a list of all the available model branches.
+One can check the available model branches in multi-task pre-trained model by refering to the documentation of the pre-trained model or by using the following command:
+
+```bash
+$ dp --pt show multitask_pretrained.pt model-branch
+```
 
-Please note that this feature will be improved in the upcoming version to provide a more user-friendly experience.
 :::
 
 This command will start fine-tuning based on the pre-trained model's descriptor and the selected branch's fitting net.

pyproject.toml

@@ -98,7 +98,7 @@ lmp = [
     "lammps~=2023.8.2.3.0",
 ]
 ipi = [
-    "i-PI",
+    "ipi",
 ]
 gui = [
     "dpgui",

source/tests/pt/common.py

@@ -0,0 +1,29 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+from deepmd.pt.entrypoints.main import (
+    main,
+)
+
+
+def run_dp(cmd: str) -> int:
+    """Run DP directly from the entry point instead of the subprocess.
+
+    It is quite slow to start DeePMD-kit with subprocess.
+
+    Parameters
+    ----------
+    cmd : str
+        The command to run.
+
+    Returns
+    -------
+    int
+        Always returns 0.
+    """
+    cmds = cmd.split()
+    if cmds[0] == "dp":
+        cmds = cmds[1:]
+    else:
+        raise RuntimeError("The command is not dp")
+
+    main(cmds)
+    return 0

source/tests/pt/test_dp_show.py

@@ -0,0 +1,199 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+import io
+import json
+import os
+import shutil
+import unittest
+from contextlib import (
+    redirect_stderr,
+)
+from copy import (
+    deepcopy,
+)
+from pathlib import (
+    Path,
+)
+
+from deepmd.pt.entrypoints.main import (
+    get_trainer,
+)
+from deepmd.pt.utils.multi_task import (
+    preprocess_shared_params,
+)
+
+from .common import (
+    run_dp,
+)
+from .model.test_permutation import (
+    model_se_e2_a,
+)
+
+
+class TestSingleTaskModel(unittest.TestCase):
+    def setUp(self):
+        input_json = str(Path(__file__).parent / "water/se_atten.json")
+        with open(input_json) as f:
+            self.config = json.load(f)
+        self.config["training"]["numb_steps"] = 1
+        self.config["training"]["save_freq"] = 1
+        data_file = [str(Path(__file__).parent / "water/data/single")]
+        self.config["training"]["training_data"]["systems"] = data_file
+        self.config["training"]["validation_data"]["systems"] = data_file
+        self.config["model"] = deepcopy(model_se_e2_a)
+        self.config["model"]["type_map"] = ["O", "H", "Au"]
+        trainer = get_trainer(deepcopy(self.config))
+        trainer.run()
+        run_dp("dp --pt freeze")
+
+    def test_checkpoint(self):
+        INPUT = "model.pt"
+        ATTRIBUTES = "type-map descriptor fitting-net"
+        with redirect_stderr(io.StringIO()) as f:
+            run_dp(f"dp --pt show {INPUT} {ATTRIBUTES}")
+        results = f.getvalue().split("\n")[:-1]
+        assert "This is a singletask model" in results[-4]
+        assert "The type_map is ['O', 'H', 'Au']" in results[-3]
+        assert (
+            "{'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut': 4.0"
+        ) in results[-2]
+        assert (
+            "The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1}"
+            in results[-1]
+        )
+
+    def test_frozen_model(self):
+        INPUT = "frozen_model.pth"
+        ATTRIBUTES = "type-map descriptor fitting-net"
+        with redirect_stderr(io.StringIO()) as f:
+            run_dp(f"dp --pt show {INPUT} {ATTRIBUTES}")
+        results = f.getvalue().split("\n")[:-1]
+        assert "This is a singletask model" in results[-4]
+        assert "The type_map is ['O', 'H', 'Au']" in results[-3]
+        assert (
+            "{'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut': 4.0"
+        ) in results[-2]
+        assert (
+            "The fitting_net parameter is {'neuron': [24, 24, 24], 'resnet_dt': True, 'seed': 1}"
+            in results[-1]
+        )
+
+    def test_checkpoint_error(self):
+        INPUT = "model.pt"
+        ATTRIBUTES = "model-branch type-map descriptor fitting-net"
+        with self.assertRaisesRegex(
+            RuntimeError, "The 'model-branch' option requires a multitask model"
+        ):
+            run_dp(f"dp --pt show {INPUT} {ATTRIBUTES}")
+
+    def tearDown(self):
+        for f in os.listdir("."):
+            if f.startswith("model") and f.endswith("pt"):
+                os.remove(f)
+            if f in ["lcurve.out", "frozen_model.pth", "output.txt", "checkpoint"]:
+                os.remove(f)
+            if f in ["stat_files"]:
+                shutil.rmtree(f)
+
+
+class TestMultiTaskModel(unittest.TestCase):
+    def setUp(self):
+        input_json = str(Path(__file__).parent / "water/multitask.json")
+        with open(input_json) as f:
+            self.config = json.load(f)
+        self.config["model"]["shared_dict"]["my_descriptor"] = model_se_e2_a[
+            "descriptor"
+        ]
+        data_file = [str(Path(__file__).parent / "water/data/data_0")]
+        self.stat_files = "se_e2_a"
+        os.makedirs(self.stat_files, exist_ok=True)
+        self.config["training"]["data_dict"]["model_1"]["training_data"]["systems"] = (
+            data_file
+        )
+        self.config["training"]["data_dict"]["model_1"]["validation_data"][
+            "systems"
+        ] = data_file
+        self.config["training"]["data_dict"]["model_1"]["stat_file"] = (
+            f"{self.stat_files}/model_1"
+        )
+        self.config["training"]["data_dict"]["model_2"]["training_data"]["systems"] = (
+            data_file
+        )
+        self.config["training"]["data_dict"]["model_2"]["validation_data"][
+            "systems"
+        ] = data_file
+        self.config["training"]["data_dict"]["model_2"]["stat_file"] = (
+            f"{self.stat_files}/model_2"
+        )
+        self.config["model"]["model_dict"]["model_1"]["fitting_net"] = {
+            "neuron": [1, 2, 3],
+            "seed": 678,
+        }
+        self.config["model"]["model_dict"]["model_2"]["fitting_net"] = {
+            "neuron": [9, 8, 7],
+            "seed": 1111,
+        }
+        self.config["training"]["numb_steps"] = 1
+        self.config["training"]["save_freq"] = 1
+        self.origin_config = deepcopy(self.config)
+        self.config["model"], self.shared_links = preprocess_shared_params(
+            self.config["model"]
+        )
+        trainer = get_trainer(deepcopy(self.config), shared_links=self.shared_links)
+        trainer.run()
+        run_dp("dp --pt freeze --head model_1")
+
+    def test_checkpoint(self):
+        INPUT = "model.ckpt.pt"
+        ATTRIBUTES = "model-branch type-map descriptor fitting-net"
+        with redirect_stderr(io.StringIO()) as f:
+            run_dp(f"dp --pt show {INPUT} {ATTRIBUTES}")
+        results = f.getvalue().split("\n")[:-1]
+        assert "This is a multitask model" in results[-8]
+        assert "Available model branches are ['model_1', 'model_2']" in results[-7]
+        assert "The type_map of branch model_1 is ['O', 'H', 'B']" in results[-6]
+        assert "The type_map of branch model_2 is ['O', 'H', 'B']" in results[-5]
+        assert (
+            "model_1"
+            and "'type': 'se_e2_a'"
+            and "'sel': [46, 92, 4]"
+            and "'rcut_smth': 0.5"
+        ) in results[-4]
+        assert (
+            "model_2"
+            and "'type': 'se_e2_a'"
+            and "'sel': [46, 92, 4]"
+            and "'rcut_smth': 0.5"
+        ) in results[-3]
+        assert (
+            "The fitting_net parameter of branch model_1 is {'neuron': [1, 2, 3], 'seed': 678}"
+            in results[-2]
+        )
+        assert (
+            "The fitting_net parameter of branch model_2 is {'neuron': [9, 8, 7], 'seed': 1111}"
+            in results[-1]
+        )
+
+    def test_frozen_model(self):
+        INPUT = "frozen_model.pth"
+        ATTRIBUTES = "type-map descriptor fitting-net"
+        with redirect_stderr(io.StringIO()) as f:
+            run_dp(f"dp --pt show {INPUT} {ATTRIBUTES}")
+        results = f.getvalue().split("\n")[:-1]
+        assert "This is a singletask model" in results[-4]
+        assert "The type_map is ['O', 'H', 'B']" in results[-3]
+        assert (
+            "'type': 'se_e2_a'" and "'sel': [46, 92, 4]" and "'rcut_smth': 0.5"
+        ) in results[-2]
+        assert (
+            "The fitting_net parameter is {'neuron': [1, 2, 3], 'seed': 678}"
+            in results[-1]
+        )
+
+    def tearDown(self):
+        for f in os.listdir("."):
+            if f.startswith("model") and f.endswith("pt"):
+                os.remove(f)
+            if f in ["lcurve.out", "frozen_model.pth", "checkpoint", "output.txt"]:
+                os.remove(f)
+            if f in ["stat_files", self.stat_files]:
+                shutil.rmtree(f)