build: harden packaging and release validation

.gitignore

@@ -6,6 +6,7 @@ slurm/
 .png
 
 # Python tooling
+*.py[cod]
 .pytest_cache/
 .ruff_cache/
 .mypy_cache/
@@ -16,6 +17,9 @@ htmlcov/
 .coverage
 profiles/
 *.trace.json
+dist/
+build/
+benchmark-results/
 
 # Local data and generated outputs
 data/raw/*

CHANGELOG.md

@@ -0,0 +1,13 @@
+# Changelog
+
+## Unreleased
+
+### Added
+
+- Release validation and CI coverage for the rewritten package.
+- Installed-package Hydra configuration discovery and public import smoke tests.
+
+### Compatibility
+
+- The `0.1.0` package version remains a static, single-source version exposed
+  as `gnn4colliders.__version__`.

MANIFEST.in

@@ -0,0 +1,3 @@
+include README.md
+include CHANGELOG.md
+recursive-include docs *.md

docs/releasing.md

@@ -0,0 +1,23 @@
+# Releasing
+
+The project uses a static version defined once in
+`src/gnn4colliders/__init__.py`; setuptools reads that value for package
+metadata. The current package is not published to PyPI.
+
+Before a release:
+
+1. Update `__version__`, `CHANGELOG.md`, and this release checklist.
+2. Run `uv sync --dev` (and `--extra root-gnn` when ROOT-GNN validation is
+   available), then run lint and tests.
+3. Run `bash scripts/dev/check_release.sh` to build and inspect the sdist and
+   wheel and smoke-test a wheel installation outside the checkout.
+4. Review the generated artifacts and `git diff`, then create a version tag
+   according to the repository's release policy.
+
+The release-validation script never publishes artifacts. Publishing, if
+adopted later, must use repository-managed credentials or trusted publishing.
+
+The direct DGL wheel source is retained in `pyproject.toml` because the
+validated ROOT-GNN environment requires the CUDA 12.1 DGL wheel. Core imports
+do not import DGL or ONNX; install the corresponding extras for those
+workflows.

pyproject.toml

@@ -4,22 +4,26 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "gnn4colliders"
-version = "0.1.0"
+dynamic = ["version"]
 description = "Graph neural network tools for collider event analysis."
 readme = "README.md"
-requires-python = ">=3.12"
+requires-python = ">=3.12,<3.13"
 dependencies = [
     "awkward>=2.0",
     "hydra-core>=1.3",
-    "numpy>=1.24",
+    "numpy>=1.24,<2",
     "scikit-learn>=1.3",
+    "torch==2.2.2",
     "uproot>=5.0",
 ]
 
 [project.optional-dependencies]
-ml = [
-    "dgl>=2.0",
-    "torch>=2.0",
+root-gnn = [
+    "dgl==2.4.0+cu121",
+]
+onnx = [
+    "onnx>=1.16,<2",
+    "onnxruntime>=1.18,<2",
 ]
 
 [project.scripts]
@@ -27,27 +31,62 @@ gnn4colliders = "gnn4colliders.cli:main"
 
 [dependency-groups]
 dev = [
+    "matplotlib>=3.8,<4",
     "pytest>=8",
     "pytest-cov>=5",
     "ruff>=0.6",
+    "twine>=6,<7",
 ]
 
 [tool.setuptools.packages.find]
 where = ["src"]
 
+[tool.setuptools.dynamic]
+version = { attr = "gnn4colliders.__version__" }
+
+[tool.setuptools.package-data]
+"gnn4colliders.configs" = ["*.yaml", "*/*.yaml", "*/*/*.yaml"]
+
+[tool.uv.sources]
+torch = { index = "pytorch-cu121" }
+dgl = { index = "dgl" }
+
+[tool.uv]
+environments = [
+    "sys_platform == 'linux' and platform_machine == 'x86_64' and python_full_version >= '3.12' and python_full_version < '3.13'",
+]
+
+[[tool.uv.index]]
+name = "pytorch-cu121"
+url = "https://download.pytorch.org/whl/cu121"
+explicit = true
+
+[[tool.uv.index]]
+name = "dgl"
+url = "https://data.dgl.ai/wheels/torch-2.2/cu121/repo.html"
+format = "flat"
+explicit = true
+
+
 [tool.pytest.ini_options]
 testpaths = ["tests"]
 addopts = "-ra"
+markers = [
+    "integration: small end-to-end tests using local fixtures",
+    "distributed: tests requiring torch distributed execution",
+    "legacy_env: tests requiring the historical runtime environment",
+    "gpu: tests requiring CUDA",
+]
 
 [tool.ruff]
 line-length = 88
 target-version = "py312"
 src = ["src"]
-exclude = ["legacy"]
+exclude = ["legacy", "tasks"]
 
 [tool.ruff.lint]
 select = ["E", "F", "I"]
-exclude = ["legacy"]
+exclude = ["legacy", "tasks"]
 
 [tool.ruff.format]
 exclude = ["legacy"]

scripts/dev/check_release.sh

@@ -0,0 +1,29 @@
+#!/usr/bin/env bash
+set -euo pipefail
+
+repo_root="$(cd "$(dirname "${BASH_SOURCE[0]}")/../.." && pwd)"
+cd "$repo_root"
+
+rm -rf dist
+uv run ruff check .
+uv run ruff format --check .
+uv run pytest
+uv build
+
+uv run python -m twine check dist/*
+
+wheel="$(find dist -maxdepth 1 -type f -name '*.whl' -print -quit)"
+test_root="$(mktemp -d)"
+trap 'rm -rf "$test_root"' EXIT
+python -m venv "$test_root/venv"
+"$test_root/venv/bin/python" -m pip install --quiet "$wheel"
+(
+  cd "$test_root"
+  "$test_root/venv/bin/python" -c \
+    'import gnn4colliders; assert gnn4colliders.__version__ == "0.1.0"'
+  "$test_root/venv/bin/gnn4colliders" --help
+  "$test_root/venv/bin/gnn4colliders" train --help
+  "$test_root/venv/bin/gnn4colliders" evaluate --help
+  "$test_root/venv/bin/gnn4colliders" predict --help
+  "$test_root/venv/bin/gnn4colliders" export --help
+)

src/gnn4colliders/__init__.py

@@ -1,3 +1,5 @@
-"""New implementation of the GNN4Colliders project."""
+"""Public package metadata for GNN4Colliders."""
 
-__all__: list[str] = []
+__version__ = "0.1.0"
+
+__all__ = ["__version__"]