dpgui

Signed-off-by: Jinzhe Zeng <[email protected]>

backend/dynamic_metadata.py

@@ -38,6 +38,7 @@ def dynamic_metadata(
                 "pytest",
                 "pytest-cov",
                 "pytest-sugar",
+                "dpgui",
             ],
             "docs": [
                 "sphinx>=3.1.1",
@@ -62,6 +63,9 @@ def dynamic_metadata(
                 "i-PI",
                 *find_libpython_requires,
             ],
+            "gui": [
+                "dpgui",
+            ],
             **get_tf_requirement(tf_version),
             "cu11": [
                 "nvidia-cuda-runtime-cu11",

deepmd/entrypoints/__init__.py

@@ -16,6 +16,9 @@
 from .freeze import (
     freeze,
 )
+from .gui import (
+    start_dpgui,
+)
 from .neighbor_stat import (
     neighbor_stat,
 )
@@ -41,4 +44,5 @@
     "make_model_devi",
     "convert",
     "neighbor_stat",
+    "start_dpgui",
 ]

deepmd/entrypoints/gui.py

@@ -0,0 +1,26 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+"""DP-GUI entrypoint."""
+
+
+def start_dpgui(*, port: int, bind_all: bool, **kwargs):
+    """Host DP-GUI server.
+
+    Parameters
+    ----------
+    port : int
+        The port to serve DP-GUI on.
+    bind_all : bool
+        Serve on all public interfaces. This will expose your DP-GUI instance
+        to the network on both IPv4 and IPv6 (where available).
+    **kwargs
+        additional arguments
+    """
+    try:
+        from dpgui import (
+            start_dpgui,
+        )
+    except ModuleNotFoundError:
+        raise RuntimeError(
+            "To use DP-GUI, please install the dpgui package:\npip install dpgui"
+        )
+    start_dpgui(port=port, bind_all=bind_all)

deepmd/entrypoints/main.py

@@ -21,6 +21,7 @@
     freeze,
     make_model_devi,
     neighbor_stat,
+    start_dpgui,
     test,
     train_dp,
     transfer,
@@ -89,6 +90,8 @@ def main(args: Optional[Union[List[str], argparse.Namespace]] = None):
         neighbor_stat(**dict_args)
     elif args.command == "train-nvnmd":  # nvnmd
         train_nvnmd(**dict_args)
+    elif args.command == "gui":
+        start_dpgui(**dict_args)
     elif args.command is None:
         pass
     else:

deepmd_cli/main.py

@@ -571,6 +571,29 @@ def main_parser() -> argparse.ArgumentParser:
         action="store_true",
         help="Skip calculating neighbor statistics. Sel checking, automatic sel, and model compression will be disabled.",
     )
+
+    # gui
+    parser_gui = subparsers.add_parser(
+        "gui",
+        parents=[parser_log],
+        help="Serve DP-GUI.",
+        formatter_class=argparse.ArgumentDefaultsHelpFormatter,
+    )
+    parser_gui.add_argument(
+        "-p",
+        "--port",
+        type=int,
+        default=6042,
+        help="The port to serve DP-GUI on.",
+    )
+    parser_gui.add_argument(
+        "--bind_all",
+        action="store_true",
+        help=(
+            "Serve on all public interfaces. This will expose your DP-GUI instance "
+            "to the network on both IPv4 and IPv6 (where available)."
+        ),
+    )
     return parser
 
 

doc/train/train-input.rst

@@ -1,7 +1,7 @@
 Training Parameters
 ======================================
 .. note::
-   One can load, modify, and export the input file by using our effective web-based tool `DP-GUI <https://deepmodeling.com/dpgui/input/deepmd-kit-2.0>`_. All training parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file for furthur training.
+   One can load, modify, and export the input file by using our effective web-based tool `DP-GUI <https://deepmodeling.com/dpgui/input/deepmd-kit-2.0>`_ online or hosted using the command line interface :ref:`dp gui <Command line interface>`. All training parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file for furthur training.
 
 .. dargs::
    :module: deepmd.utils.argcheck

pyproject.toml

@@ -52,6 +52,9 @@ keywords = ["deepmd"]
 [project.entry-points."lammps.plugins"]
 deepmd = "deepmd.lmp:get_op_dir"
 
+[project.entry-points."dpgui"]
+"DeePMD-kit" = "deepmd.utils.argcheck:gen_args"
+
 [project.urls]
 Homepage = "https://github.com/deepmodeling/deepmd-kit"
 documentation = "https://docs.deepmodeling.com/projects/deepmd"

source/tests/test_gui.py

@@ -0,0 +1,11 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+import unittest
+
+from dpgui import (
+    generate_dpgui_templates,
+)
+
+
+class TestDPGUI(unittest.TestCase):
+    def test_dpgui_entrypoints(self):
+        self.assertTrue(len(generate_dpgui_templates()) > 0)