Add dpgui entry point and dpgen2 gui CLI (#172)

See deepmodeling/dpgui#270 for details.

---------

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>

.github/workflows/pyright.yml

@@ -11,7 +11,7 @@ jobs:
     - uses: actions/setup-python@v4
       with:
         python-version: '3.10'
-    - run: pip install -e .
+    - run: pip install -e .[gui]
     - uses: jakebailey/pyright-action@v1
       with:
         version: 1.1.318

docs/cli.rst

@@ -1,3 +1,5 @@
+.. _cli:
+
 Command line interface
 ======================
 

docs/submit_args.rst

@@ -1,5 +1,7 @@
 Arguments of the submit script
 ==============================
+.. note::
+   One can load, modify, and export the input file by using our effective web-based tool `DP-GUI <https://deepmodeling.com/dpgui/input/dpgen2-submit>`_ online or hosted using the :ref:`command line interface <cli>` :code:`dpgen2 gui`. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file.
 
 .. _submitargs:
 .. dargs::

dpgen2/entrypoint/gui.py

@@ -0,0 +1,31 @@
+# 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
+
+    Raises
+    ------
+    ModuleNotFoundError
+        The dpgui package is not installed
+    """
+    try:
+        from dpgui import (
+            start_dpgui,
+        )
+    except ModuleNotFoundError as e:
+        raise ModuleNotFoundError(
+            "To use DP-GUI, please install the dpgui package:\npip install dpgui"
+        ) from e
+    start_dpgui(port=port, bind_all=bind_all)

dpgen2/entrypoint/main.py

@@ -30,6 +30,9 @@
     download,
     download_by_def,
 )
+from .gui import (
+    start_dpgui,
+)
 from .showkey import (
     showkey,
 )
@@ -259,6 +262,29 @@ def main_parser() -> argparse.ArgumentParser:
         help="if specified, download regardless whether check points exist.",
     )
 
+    ##########################################
+    # gui
+    parser_gui = subparsers.add_parser(
+        "gui",
+        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)."
+        ),
+    )
+
     # workflow subcommands
     for cmd in workflow_subcommands:
         add_subparser_workflow_subcommand(subparsers, cmd)
@@ -373,6 +399,11 @@ def main():
             prefix=args.prefix,
             chk_pnt=args.no_check_point,
         )
+    elif args.command == "gui":
+        start_dpgui(
+            port=args.port,
+            bind_all=args.bind_all,
+        )
     elif args.command in workflow_subcommands:
         with open(args.CONFIG) as fp:
             config = json.load(fp)

pyproject.toml

@@ -32,9 +32,12 @@ Homepage = "https://github.com/deepmodeling/dpgen2"
 documentation = "https://docs.deepmodeling.com/projects/dpgen2"
 repository = "https://github.com/deepmodeling/dpgen2"
 
-[project.entry-points.console_scripts]
+[project.scripts]
 dpgen2 = "dpgen2.entrypoint.main:main"
 
+[project.entry-points."dpgui"]
+"DP-GEN2 Submit" = "dpgen2.entrypoint.args:submit_args"
+
 [project.optional-dependencies]
 docs = [
      'sphinx',
@@ -48,6 +51,10 @@ docs = [
 ]
 test = [
      'fakegaussian>=0.0.3',
+    'dpgui',
+]
+gui = [
+    'dpgui',
 ]
 
 [tool.setuptools.packages.find]

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)