Release 0.3.0

.github/workflows/release.yml

@@ -0,0 +1,50 @@
+name: Release
+
+on:
+  push:
+    tags: ["*"]
+
+jobs:
+  build:
+    name: Build distribution
+    runs-on: ubuntu-latest
+    environment:
+      name: pypi
+      url: https://pypi.org/project/flashmd
+    permissions:
+      id-token: write
+      contents: write
+
+    steps:
+    - uses: actions/checkout@v4
+      with:
+        fetch-depth: 0
+    - name: setup Python
+      uses: actions/setup-python@v5
+      with:
+        python-version: "3.11"
+    - run: python -m pip install tox tox-uv
+    - name: Check tag matches package version
+      if: startsWith(github.ref, 'refs/tags/v')
+      run: |
+        tag="${GITHUB_REF_NAME#v}"
+        version=$(python -c "import tomllib; print(tomllib.load(open('pyproject.toml', 'rb'))['project']['version'])")
+        if [ "$tag" != "$version" ]; then
+          echo "tag $GITHUB_REF_NAME does not match pyproject.toml version $version"
+          exit 1
+        fi
+    - name: Build package
+      run: tox -e build
+    - name: Publish distribution to PyPI
+      if: startsWith(github.ref, 'refs/tags/v')
+      uses: pypa/gh-action-pypi-publish@release/v1
+    - name: Publish to GitHub release
+      if: startsWith(github.ref, 'refs/tags/v')
+      uses: softprops/action-gh-release@v2
+      with:
+        files: |
+          dist/*.tar.gz
+          dist/*.whl
+        prerelease: ${{ contains(github.ref, '-rc') }}
+      env:
+        GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}

pyproject.toml

@@ -1,10 +1,10 @@
 [project]
 name = "flashmd"
-version = "0.2.9"
+version = "0.3.0"
 requires-python = ">=3.11"
 
 readme = "README.md"
-license = {text = "Apache-2.0"}
+license = "Apache-2.0"
 description = "Accelerated molecular dynamics with large-time-step predictions"
 authors = [{name = "flashmd developers"}]
 
@@ -20,7 +20,6 @@ keywords = ["machine learning", "molecular modeling", "molecular dynamics"]
 classifiers = [
     "Development Status :: 4 - Beta",
     "Intended Audience :: Science/Research",
-    "License :: OSI Approved :: Apache Software License",
     "Operating System :: POSIX",
     "Operating System :: MacOS :: MacOS X",
     "Operating System :: Microsoft :: Windows",

tox.ini

@@ -51,3 +51,16 @@ commands =
     pytest \
         --import-mode=append \
         {posargs}
+
+[testenv:build]
+description = Build the package and check its integrity
+package = skip
+deps =
+    build
+    twine
+allowlist_externals = rm
+commands_pre =
+    rm -rf {toxinidir}/dist
+commands =
+    python -m build
+    twine check dist/*.tar.gz dist/*.whl