Add dpgui entry point and dpgen gui CLI (#1349)

See deepmodeling/dpgui#270 for details. --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
deepmodeling · Oct 9, 2023 · 2d317ca · 2d317ca
1 parent 8c47020
commit 2d317ca
Show file tree

Hide file tree

Showing 17 changed files with 104 additions and 18 deletions.
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
@@ -18,7 +18,7 @@ jobs:
       with:
         python-version: ${{ matrix.python-version }}
     - name: Install dependencies
-      run: pip install coverage 'pymatgen-analysis-defects<2023.08.22' -e .
+      run: pip install -e .[test]
     - name: Test
       run: coverage run --source=./dpgen -m unittest -v && coverage report
     - uses: codecov/codecov-action@v3

diff --git a/doc/init/init-bulk-jdata.rst b/doc/init/init-bulk-jdata.rst
@@ -2,7 +2,7 @@ dpgen init_bulk 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/dpgen-init-bulk>`_. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file.
+   One can load, modify, and export the input file by using our effective web-based tool `DP-GUI <https://deepmodeling.com/dpgui/input/dpgen-init-bulk>`_ online or hosted using the :ref:`command line interface <cli>` :code:`dpgen gui`. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file.
 
 .. dargs::
    :module: dpgen.data.arginfo

diff --git a/doc/init/init-bulk-mdata.rst b/doc/init/init-bulk-mdata.rst
@@ -2,7 +2,7 @@ dpgen init_bulk machine 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/dpgen-init-bulk-machine>`_. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file.
+   One can load, modify, and export the input file by using our effective web-based tool `DP-GUI <https://deepmodeling.com/dpgui/input/dpgen-init-bulk-machine>`_ online or hosted using the :ref:`command line interface <cli>` :code:`dpgen gui`. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file.
 
 .. dargs::
    :module: dpgen.data.arginfo

diff --git a/doc/init/init-reaction-jdata.rst b/doc/init/init-reaction-jdata.rst
@@ -2,7 +2,7 @@ dpgen init_reaction 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/dpgen-init-reaction>`_. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file.
+   One can load, modify, and export the input file by using our effective web-based tool `DP-GUI <https://deepmodeling.com/dpgui/input/dpgen-init-reaction>`_ online or hosted using the :ref:`command line interface <cli>` :code:`dpgen gui`. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file.
 
 .. dargs::
    :module: dpgen.data.arginfo

diff --git a/doc/init/init-reaction-mdata.rst b/doc/init/init-reaction-mdata.rst
@@ -2,7 +2,7 @@ dpgen init_reaction machine 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/dpgen-init-reaction-machine>`_. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file.
+   One can load, modify, and export the input file by using our effective web-based tool `DP-GUI <https://deepmodeling.com/dpgui/input/dpgen-init-reaction-machine>`_ online or hosted using the :ref:`command line interface <cli>` :code:`dpgen gui`. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file.
 
 .. dargs::
    :module: dpgen.data.arginfo

diff --git a/doc/init/init-surf-jdata.rst b/doc/init/init-surf-jdata.rst
@@ -2,7 +2,7 @@ dpgen init_surf 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/dpgen-init-surf>`_. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file.
+   One can load, modify, and export the input file by using our effective web-based tool `DP-GUI <https://deepmodeling.com/dpgui/input/dpgen-init-surf>`_ online or hosted using the :ref:`command line interface <cli>` :code:`dpgen gui`. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file.
 
 .. dargs::
    :module: dpgen.data.arginfo

diff --git a/doc/init/init-surf-mdata.rst b/doc/init/init-surf-mdata.rst
@@ -2,7 +2,7 @@ dpgen init_surf machine 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/dpgen-init-surf-machine>`_. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file.
+   One can load, modify, and export the input file by using our effective web-based tool `DP-GUI <https://deepmodeling.com/dpgui/input/dpgen-init-surf-machine>`_ online or hosted using the :ref:`command line interface <cli>` :code:`dpgen gui`. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file.
 
 .. dargs::
    :module: dpgen.data.arginfo

diff --git a/doc/overview/cli.rst b/doc/overview/cli.rst
@@ -1,3 +1,5 @@
+.. _cli:
+
 Command line interface
 ======================
 

diff --git a/doc/run/mdata.rst b/doc/run/mdata.rst
@@ -1,7 +1,7 @@
 dpgen run machine 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/dpgen-machine>`_. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file.
+   One can load, modify, and export the input file by using our effective web-based tool `DP-GUI <https://deepmodeling.com/dpgui/input/dpgen-machine>`_ online or hosted using the :ref:`command line interface <cli>` :code:`dpgen gui`. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file.
 
 .. dargs::
    :module: dpgen.generator.arginfo

diff --git a/doc/run/param.rst b/doc/run/param.rst
@@ -3,7 +3,7 @@ dpgen run param 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/dpgen-run>`_. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file.
+   One can load, modify, and export the input file by using our effective web-based tool `DP-GUI <https://deepmodeling.com/dpgui/input/dpgen-run>`_ online or hosted using the :ref:`command line interface <cli>` :code:`dpgen gui`. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file.
 
 .. dargs::
    :module: dpgen.generator.arginfo

diff --git a/doc/simplify/simplify-jdata.rst b/doc/simplify/simplify-jdata.rst
@@ -2,7 +2,7 @@ dpgen simplify 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/dpgen-simplify>`_. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file.
+   One can load, modify, and export the input file by using our effective web-based tool `DP-GUI <https://deepmodeling.com/dpgui/input/dpgen-simplify>`_ online or hosted using the :ref:`command line interface <cli>` :code:`dpgen gui`. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file.
 
 .. dargs::
    :module: dpgen.simplify.arginfo

diff --git a/doc/simplify/simplify-mdata.rst b/doc/simplify/simplify-mdata.rst
@@ -2,7 +2,7 @@ dpgen simplify machine 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/dpgen-simplify-machine>`_. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file.
+   One can load, modify, and export the input file by using our effective web-based tool `DP-GUI <https://deepmodeling.com/dpgui/input/dpgen-simplify-machine>`_ online or hosted using the :ref:`command line interface <cli>` :code:`dpgen gui`. All parameters below can be set in DP-GUI. By clicking "SAVE JSON", one can download the input file.
 
 .. dargs::
    :module: dpgen.simplify.arginfo

diff --git a/dpgen/gui.py b/dpgen/gui.py
@@ -0,0 +1,27 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+"""DP-GUI entrypoint."""
+import argparse
+
+
+def start_dpgui(args: argparse.Namespace):
+    """Host DP-GUI server.
+
+    Parameters
+    ----------
+    args : argparse.Namespace
+        Arguments from argparse.
+
+    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=args.port, bind_all=args.bind_all)
diff --git a/dpgen/main.py b/dpgen/main.py
@@ -13,6 +13,7 @@
 from dpgen.data.surf import gen_init_surf
 from dpgen.database.run import db_run
 from dpgen.generator.run import gen_run
+from dpgen.gui import start_dpgui
 from dpgen.simplify.simplify import gen_simplify
 from dpgen.tools.auto_gen_param import auto_gen_param
 from dpgen.tools.run_report import run_report
@@ -206,6 +207,29 @@ def main_parser() -> argparse.ArgumentParser:
     parser_db.add_argument("PARAM", type=str, help="parameter file, json format")
 
     parser_db.set_defaults(func=db_run)
+
+    # 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)."
+        ),
+    )
+    parser_gui.set_defaults(func=start_dpgui)
     return parser
 
 

diff --git a/dpgen/simplify/arginfo.py b/dpgen/simplify/arginfo.py
@@ -60,42 +60,42 @@ def general_simplify_arginfo() -> Argument:
             "model_devi_e_trust_lo",
             float,
             optional=True,
-            default=float("inf"),
+            default=1e10,
             doc=doc_model_devi_e_trust_lo,
         ),
         Argument(
             "model_devi_e_trust_hi",
             float,
             optional=True,
-            default=float("inf"),
+            default=1e10,
             doc=doc_model_devi_e_trust_hi,
         ),
         Argument(
             "true_error_f_trust_lo",
             float,
             optional=True,
-            default=float("inf"),
+            default=1e10,
             doc=doc_true_error_f_trust_lo,
         ),
         Argument(
             "true_error_f_trust_hi",
             float,
             optional=True,
-            default=float("inf"),
+            default=1e10,
             doc=doc_true_error_f_trust_hi,
         ),
         Argument(
             "true_error_e_trust_lo",
             float,
             optional=True,
-            default=float("inf"),
+            default=1e10,
             doc=doc_true_error_e_trust_lo,
         ),
         Argument(
             "true_error_e_trust_hi",
             float,
             optional=True,
-            default=float("inf"),
+            default=1e10,
             doc=doc_true_error_e_trust_hi,
         ),
     ]

diff --git a/pyproject.toml b/pyproject.toml
@@ -43,9 +43,31 @@ Homepage = "https://github.com/deepmodeling/dpgen"
 documentation = "https://docs.deepmodeling.com/projects/dpgen"
 repository = "https://github.com/deepmodeling/dpgen"
 
-[project.entry-points.console_scripts]
+[project.scripts]
 dpgen = "dpgen.main:main"
 
+[project.entry-points."dpgui"]
+"DP-GEN Run" = "dpgen.generator.arginfo:run_jdata_arginfo"
+"DP-GEN Run Machine" = "dpgen.generator.arginfo:run_jdata_arginfo"
+"DP-GEN Simplify" = "dpgen.simplify.arginfo:simplify_jdata_arginfo"
+"DP-GEN Simplify Machine" = "dpgen.simplify.arginfo:simplify_mdata_arginfo"
+"DP-GEN init_bulk" = "dpgen.data.arginfo:init_bulk_jdata_arginfo"
+"DP-GEN init_bulk Machine" = "dpgen.data.arginfo:init_bulk_mdata_arginfo"
+"DP-GEN init_surf" = "dpgen.data.arginfo:init_surf_jdata_arginfo"
+"DP-GEN init_surf Machine" = "dpgen.data.arginfo:init_surf_mdata_arginfo"
+"DP-GEN init_reaction" = "dpgen.data.arginfo:init_reaction_jdata_arginfo"
+"DP-GEN init_reaction Machine" = "dpgen.data.arginfo:init_reaction_mdata_arginfo"
+
+[project.optional-dependencies]
+test = [
+    "dpgui",
+    "coverage",
+    "pymatgen-analysis-defects<2023.08.22",
+]
+gui = [
+    "dpgui",
+]
+
 [tool.setuptools.packages.find]
 include = ["dpgen*"]
 

diff --git a/tests/test_gui.py b/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)