From 571bd527ea3021cf79adf63367e4b2e0476f7916 Mon Sep 17 00:00:00 2001
From: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Date: Thu, 28 Mar 2024 03:48:24 -0400
Subject: [PATCH] chore(build): move static part of dynamic metadata to
 pyproject.toml (#3618)

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
---
 backend/dynamic_metadata.py | 82 +++++++++----------------------------
 pyproject.toml              | 66 +++++++++++++++++++++++++++++
 2 files changed, 86 insertions(+), 62 deletions(-)

diff --git a/backend/dynamic_metadata.py b/backend/dynamic_metadata.py
index 7be85d5009..2a66ff065c 100644
--- a/backend/dynamic_metadata.py
+++ b/backend/dynamic_metadata.py
@@ -1,4 +1,8 @@
 # SPDX-License-Identifier: LGPL-3.0-or-later
+import sys
+from pathlib import (
+    Path,
+)
 from typing import (
     Dict,
     List,
@@ -12,6 +16,11 @@
     get_argument_from_env,
 )
 
+if sys.version_info >= (3, 11):
+    import tomllib
+else:
+    import tomli as tomllib
+
 __all__ = ["dynamic_metadata"]
 
 
@@ -22,75 +31,24 @@ def __dir__() -> List[str]:
 def dynamic_metadata(
     field: str,
     settings: Optional[Dict[str, object]] = None,
-) -> str:
+):
     assert field in ["optional-dependencies", "entry-points", "scripts"]
     _, _, find_libpython_requires, extra_scripts, tf_version = get_argument_from_env()
+    with Path("pyproject.toml").open("rb") as f:
+        pyproject = tomllib.load(f)
+
     if field == "scripts":
         return {
-            "dp": "deepmd.main:main",
+            **pyproject["tool"]["deepmd_build_backend"]["scripts"],
             **extra_scripts,
         }
     elif field == "optional-dependencies":
+        optional_dependencies = pyproject["tool"]["deepmd_build_backend"][
+            "optional-dependencies"
+        ]
+        optional_dependencies["lmp"].extend(find_libpython_requires)
+        optional_dependencies["ipi"].extend(find_libpython_requires)
         return {
-            "test": [
-                "dpdata>=0.2.7",
-                "ase",
-                "pytest",
-                "pytest-cov",
-                "pytest-sugar",
-                "dpgui",
-                "mendeleev",
-            ],
-            "docs": [
-                "sphinx>=3.1.1",
-                "sphinx_rtd_theme>=1.0.0rc1",
-                "sphinx_markdown_tables",
-                "myst-nb>=1.0.0rc0",
-                "myst-parser>=0.19.2",
-                "sphinx-design",
-                "breathe",
-                "exhale",
-                "numpydoc",
-                "ase",
-                "deepmodeling-sphinx>=0.1.0",
-                "dargs>=0.3.4",
-                "sphinx-argparse",
-                "pygments-lammps",
-                "sphinxcontrib-bibtex",
-            ],
-            "lmp": [
-                "lammps~=2023.8.2.3.0",
-                *find_libpython_requires,
-            ],
-            "ipi": [
-                "i-PI",
-                *find_libpython_requires,
-            ],
-            "gui": [
-                "dpgui",
-            ],
+            **optional_dependencies,
             **get_tf_requirement(tf_version),
-            "cu11": [
-                "nvidia-cuda-runtime-cu11",
-                "nvidia-cublas-cu11",
-                "nvidia-cufft-cu11",
-                "nvidia-curand-cu11",
-                "nvidia-cusolver-cu11",
-                "nvidia-cusparse-cu11",
-                "nvidia-cudnn-cu11<9",
-                "nvidia-cuda-nvcc-cu11",
-            ],
-            "cu12": [
-                "nvidia-cuda-runtime-cu12",
-                "nvidia-cublas-cu12",
-                "nvidia-cufft-cu12",
-                "nvidia-curand-cu12",
-                "nvidia-cusolver-cu12",
-                "nvidia-cusparse-cu12",
-                "nvidia-cudnn-cu12<9",
-                "nvidia-cuda-nvcc-cu12",
-            ],
-            "torch": [
-                "torch>=2a",
-            ],
         }
diff --git a/pyproject.toml b/pyproject.toml
index 0e449d46af..2eb4c2f3c9 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -4,6 +4,7 @@ requires = [
     # dynamic metadata API is still unstable
     "scikit-build-core>=0.5,<0.9,!=0.6.0",
     "packaging",
+    'tomli >= 1.1.0 ; python_version < "3.11"',
 ]
 build-backend = "backend.dp_backend"
 backend-path = ["."]
@@ -63,6 +64,71 @@ Homepage = "https://github.com/deepmodeling/deepmd-kit"
 documentation = "https://docs.deepmodeling.com/projects/deepmd"
 repository = "https://github.com/deepmodeling/deepmd-kit"
 
+# Metadata below is dynamic. However, it still has static parts,
+# which can be read by the build backend.
+[tool.deepmd_build_backend.optional-dependencies]
+test = [
+    "dpdata>=0.2.7",
+    "ase",
+    "pytest",
+    "pytest-cov",
+    "pytest-sugar",
+    "dpgui",
+    "mendeleev",
+]
+docs = [
+    "sphinx>=3.1.1",
+    "sphinx_rtd_theme>=1.0.0rc1",
+    "sphinx_markdown_tables",
+    "myst-nb>=1.0.0rc0",
+    "myst-parser>=0.19.2",
+    "sphinx-design",
+    "breathe",
+    "exhale",
+    "numpydoc",
+    "ase",
+    "deepmodeling-sphinx>=0.1.0",
+    "dargs>=0.3.4",
+    "sphinx-argparse",
+    "pygments-lammps",
+    "sphinxcontrib-bibtex",
+]
+lmp = [
+    "lammps~=2023.8.2.3.0",
+]
+ipi = [
+    "i-PI",
+]
+gui = [
+    "dpgui",
+]
+cu11 = [
+    "nvidia-cuda-runtime-cu11",
+    "nvidia-cublas-cu11",
+    "nvidia-cufft-cu11",
+    "nvidia-curand-cu11",
+    "nvidia-cusolver-cu11",
+    "nvidia-cusparse-cu11",
+    "nvidia-cudnn-cu11<9",
+    "nvidia-cuda-nvcc-cu11",
+]
+cu12 = [
+    "nvidia-cuda-runtime-cu12",
+    "nvidia-cublas-cu12",
+    "nvidia-cufft-cu12",
+    "nvidia-curand-cu12",
+    "nvidia-cusolver-cu12",
+    "nvidia-cusparse-cu12",
+    "nvidia-cudnn-cu12<9",
+    "nvidia-cuda-nvcc-cu12",
+]
+torch = [
+    "torch>=2a",
+]
+
+[tool.deepmd_build_backend.scripts]
+dp = "deepmd.main:main"
+
 [tool.setuptools_scm]
 
 [tool.scikit-build]