chore(action): github actions for publish to pypi / github

Author: little1d

.github/workflows/docs-deploy.yml

@@ -3,6 +3,9 @@ name: Deploy VitePress Docs Site to Pages
 on:
   push:
     branches: [main]
+    paths:
+      - 'docs/**'
+      - '.github/workflows/docs-deploy.yml'
   workflow_dispatch:
 
 permissions:

.github/workflows/publish-to-pypi.yml

@@ -1,26 +1,37 @@
-name: Publish specbench to PyPI
+name: Publish to PyPI / Github
 
 on:
   push:
     tags:
       - "v*.*.*"
-  workflow_dispatch:  # 允许手动触发
+  workflow_dispatch:  
+    inputs:
+      test_only:
+        description: 'Only publish to TestPyPI (for testing)'
+        required: false
+        default: false
+        type: boolean
 
 jobs:
-  publish:
+  build-and-publish-pypi:
     runs-on: ubuntu-latest
+    permissions:
+      contents: write
 
     steps:
       - name: Checkout repository
         uses: actions/checkout@v4
 
-      - name: Install uv
-        uses: astral-sh/setup-uv@v4
+      - name: Set up Python
+        uses: actions/setup-python@v4
         with:
-          version: "latest"
+          python-version: '3.10'
 
-      - name: Set up Python
-        run: uv python install 3.10
+      - name: Install uv
+        run: pip install uv
+
+      - name: Setup virtual environment
+        run: uv venv .venv --python=3.10
 
       - name: Extract version from tag
         run: |
@@ -29,35 +40,81 @@ jobs:
 
       - name: Update version in pyproject.toml
         run: |
-          # 使用 sed 更新版本号
           sed -i "s/version = \".*\"/version = \"$VERSION\"/" pyproject.toml
           echo "Updated version to $VERSION"
-
-      - name: Verify project structure
-        run: |
-          echo "Project structure:"
-          ls -la
-          echo "Specbench package:"
-          ls -la specbench/
+          grep "version =" pyproject.toml
 
       - name: Build package
+        run: uv build
+
+      # 🎯 测试发布到 TestPyPI（手动触发或测试时）
+      - name: Publish to TestPyPI
+        if: github.event_name == 'workflow_dispatch' && inputs.test_only == true
+        env:
+          UV_PUBLISH_TOKEN: ${{ secrets.TEST_PYPI_API_KEY }}
         run: |
-          uv build
-          echo "Built packages:"
-          ls -la dist/
+          echo "🧪 Publishing to TestPyPI for testing..."
+          uv publish --publish-url https://test.pypi.org/legacy/ --verbose
 
+      # 🚀 正式发布到 PyPI（标签触发）
       - name: Publish to PyPI
+        if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')
+        env:
+          UV_PUBLISH_TOKEN: ${{ secrets.PYPI_API_KEY }}
+        run: |
+          echo "🚀 Publishing to PyPI..."
+          uv publish --publish-url https://upload.pypi.org/legacy/ --verbose
+
+      # 📦 备用方案：使用 twine
+      - name: Publish with twine (fallback)
+        if: failure()  # 如果上面的步骤失败
         env:
-          UV_PUBLISH_TOKEN: ${{ secrets.PYPI_TOKEN }}
+          TWINE_USERNAME: __token__
+          TWINE_PASSWORD: ${{ github.event_name == 'push' && secrets.PYPI_API_KEY || secrets.TEST_PYPI_API_KEY }}
+          TWINE_REPOSITORY_URL: ${{ github.event_name == 'push' && 'https://upload.pypi.org/legacy/' || 'https://test.pypi.org/legacy/' }}
+        run: |
+          source .venv/bin/activate
+          uv pip install twine
+          twine upload dist/* --verbose
+
+      - name: Upload built artifacts
+        uses: actions/upload-artifact@v4
+        with:
+          name: dist
+          path: dist
+
+  create-release:
+    name: Create GitHub Release
+    runs-on: ubuntu-latest
+    needs: build-and-publish-pypi
+    # 只有正式发布时才创建 Release
+    if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')
+    permissions:
+      contents: write
+
+    steps:
+      - name: Checkout code
+        uses: actions/checkout@v4
+
+      - name: Download built artifacts
+        uses: actions/download-artifact@v4
+        with:
+          name: dist
+          path: dist
+
+      - name: Check tag for pre-release
+        id: prerelease_check
         run: |
-          uv publish
+          if [[ "${{ github.ref_name }}" == *"alpha"* ]] || [[ "${{ github.ref_name }}" == *"beta"* ]] || [[ "${{ github.ref_name }}" == *"rc"* ]]; then
+            echo "prerelease=true" >> $GITHUB_OUTPUT
+          else
+            echo "prerelease=false" >> $GITHUB_OUTPUT
+          fi
 
-      - name: Create GitHub Release
+      - name: Release to GitHub
         uses: softprops/action-gh-release@v2
-        if: startsWith(github.ref, 'refs/tags/')
         with:
-          files: |
-            dist/*.whl
-            dist/*.tar.gz
           generate_release_notes: true
-          name: "Release ${{ env.VERSION }}"
+          draft: false
+          prerelease: ${{ steps.prerelease_check.outputs.prerelease }}
+          files: dist/*

.github/workflows/test-publish.yml

@@ -4,6 +4,7 @@
 # Virtual environments & Python cache
 *.venv/
 *__pycache__/
+.ruff_cache/
 
 # System files
 .DS_Store

.github/workflows/test-when-pr.yml

@@ -5,7 +5,7 @@ repos:
     hooks:
       - id: ruff
         # auto fix
-        args: [--fix]
+        args: [--fix,  --exit-non-zero-on-fix, --show-fixes]
         exclude: ^docs
       - id: ruff-format
         exclude: ^docs

.gitignore

@@ -8,7 +8,10 @@ version = "0.0.1"
 description = "化学谱学大模型 Benchmark 引擎"
 readme = "README.md"
 requires-python = ">=3.10"
-authors = [{ name = "Zhuo Yang, Tianfan Fu" }]
+authors = [
+    { name = "Zhuo Yang", email = "yzachary1551@gmail.com" },
+    { name = "Tianfan Fu", email = "futianfan@gmail.com" },
+]
 keywords = ["benchmark", "chemistry", "spectroscopy", "evaluation"]
 
 dependencies = ["dotenv>=0.9.9", "openai>=1.93.0"]