Align autorelease workflow with cellify

.github/workflows/autorelease.yml

@@ -14,41 +14,37 @@ jobs:
     name: Check version and create release
     runs-on: ubuntu-latest
     outputs:
-      tag_exists: ${{ steps.check_tag.outputs.exists }}
+      release_created: ${{ steps.check_tag.outputs.exists }}
     steps:
       - name: Checkout code
         uses: actions/checkout@v4
         with:
-          fetch-depth: 0
-
-      - name: Set up Python
-        uses: actions/setup-python@v5
-        with:
-          python-version: "3.11"
+          fetch-depth: 0  # Fetch all history and tags
 
       - name: Get current version
         id: get_version
         run: |
-          VERSION=$(python - <<'PY'
-          import tomllib
-
-          with open("pyproject.toml", "rb") as f:
-              print(tomllib.load(f)["project"]["version"])
-          PY
+          VERSION=$(python -c "
+          with open('src/VisualizePhonon/__init__.py') as f:
+              for line in f:
+                  if '__version__' in line:
+                      print(line.split('=')[1].strip().strip('\"\''))
+                      break
+          "
           )
-          echo "VERSION=$VERSION" >> "$GITHUB_ENV"
-          echo "version=$VERSION" >> "$GITHUB_OUTPUT"
+          echo "VERSION=$VERSION" >> $GITHUB_ENV
+          echo "version=$VERSION" >> $GITHUB_OUTPUT
 
       - name: Check if tag exists
         id: check_tag
         run: |
           TAG_NAME="v${{ env.VERSION }}"
           if git rev-parse "$TAG_NAME" >/dev/null 2>&1; then
             echo "Tag $TAG_NAME already exists. Skipping release."
-            echo "exists=true" >> "$GITHUB_OUTPUT"
+            echo "exists=true" >> $GITHUB_OUTPUT
           else
             echo "Tag $TAG_NAME does not exist. A new release will be created."
-            echo "exists=false" >> "$GITHUB_OUTPUT"
+            echo "exists=false" >> $GITHUB_OUTPUT
           fi
 
       - name: Create GitHub Release
@@ -65,7 +61,7 @@ jobs:
   publish:
     name: Build & Publish to PyPI
     needs: autorelease
-    if: needs.autorelease.outputs.tag_exists == 'false'
+    if: needs.autorelease.outputs.release_created == 'false'
     runs-on: ubuntu-latest
     environment:
       name: pypi
@@ -77,7 +73,7 @@ jobs:
       - name: Set up Python
         uses: actions/setup-python@v5
         with:
-          python-version: "3.11"
+          python-version: "3.10"
 
       - name: Install build dependencies
         run: pip install build

AGENTS.md

@@ -36,8 +36,10 @@ CLIで指定できる出力形式は`xsf`、`xyz`、`asy`です。
     LaTeX出力を作る例。
   - `mode_*`ファイルの多くは可視化の生成物です。明示的にexample出力の更新を
     求められていない限り、sourceではなく生成物として扱ってください。
-- `pyproject.toml`: package metadata、console script、pytest設定、Black/isort設定。
-- `setup.py`: 最小限のsetuptools shim。
+- `pyproject.toml`: package metadata、hatchling build設定、console script、
+  pytest設定、Black/isort設定。
+- `setup.py`: legacyの最小shim。通常のbuild/installは`pyproject.toml`の
+  hatchling設定を使います。
 - `README.md`: install方法、CLI usage、citation、関連ツール。
 
 ## 主要データフロー
@@ -83,8 +85,9 @@ vaspvis generate -i test/OUTCAR -f xsf -m 0 -s 1
 
 - codeは`ase`に依存します。parser/exporterやCIを触る場合は、`pyproject.toml`の
   dependencyとworkflowのinstall手順を同期させてください。
-- `pyproject.toml`のversionは`0.0.2`、`src/VisualizePhonon/__init__.py`の
-  `__version__`は`0.1.0`で不一致です。
+- versionは`cellify`と同じく`src/VisualizePhonon/__init__.py`の`__version__`を
+  source of truthにしています。`pyproject.toml`はhatchling dynamic versionで
+  同じ値を読み、autorelease workflowも対応する`v<version>` tagを確認します。
 - `cmdline.py`の`--scale`は`float`です。README例のように`1.0`を受け取れます。
 - `vibrational_analysis.py`と`vibrational_analysis_io.py`の両方にXSF writer logic
   があります。出力形式を変える場合は挙動をそろえてください。

pyproject.toml

@@ -1,10 +1,10 @@
 [build-system]
-requires = ["setuptools>=42", "wheel"]
-build-backend = "setuptools.build_meta"
+requires = ["hatchling"]
+build-backend = "hatchling.build"
 
 [project]
 name = "VisualizePhonon"
-version = "0.0.2"
+dynamic = ["version"]
 description = "A tool for analyzing vibrational modes from VASP OUTCAR files"
 readme = "README.md"
 authors = [
@@ -38,14 +38,6 @@ vesta = [
     "pymatgen>=2022.0.0",
 ]
 
-[tool.setuptools]
-package-dir = {"" = "src"}
-# packages = [""]
-license-files = []
-
-# [tool.setuptools.packages.find]
-# where = ["src"]
-
 [tool.pytest.ini_options]
 testpaths = ["test"]
 python_files = "test_*.py"
@@ -60,3 +52,9 @@ line_length = 88
 
 [project.scripts]
 vaspvis = "VisualizePhonon.cmdline:main"
+
+[tool.hatch.build.targets.wheel]
+packages = ["src/VisualizePhonon"]
+
+[tool.hatch.version]
+path = "src/VisualizePhonon/__init__.py"

src/VisualizePhonon/__init__.py

@@ -10,7 +10,7 @@
 - Export vibration modes to VESTA format
 """
 
-__version__ = "0.1.0"
+__version__ = "0.0.2"
 
 from VisualizePhonon.vibrational_analysis import VibrationalMode, VibrationAnalysis
 __all__ = ["VibrationalMode", "VibrationAnalysis"]