From 18609998ec2ad855c135d5546252a31ed45df4fe Mon Sep 17 00:00:00 2001
From: Johannes Spies <13813209+johannes-spies@users.noreply.github.com>
Date: Tue, 22 Sep 2026 10:21:04 +0200
Subject: [PATCH 1/4] Remove license classifier

---
 pyproject.toml | 1 -
 1 file changed, 1 deletion(-)

diff --git a/pyproject.toml b/pyproject.toml
index 9505e1b..f7cc8ca 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -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",

From 46e232f822449bc809ed0011bb41f6dc065c77e6 Mon Sep 17 00:00:00 2001
From: Johannes Spies <13813209+johannes-spies@users.noreply.github.com>
Date: Tue, 22 Sep 2026 10:21:51 +0200
Subject: [PATCH 2/4] Move metadata to plain license specifier

---
 pyproject.toml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyproject.toml b/pyproject.toml
index f7cc8ca..7f4a6dd 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -4,7 +4,7 @@ version = "0.2.9"
 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"}]
 

From 68a7fca1b41c80409c9f8b07941977753d426315 Mon Sep 17 00:00:00 2001
From: Johannes Spies <13813209+johannes-spies@users.noreply.github.com>
Date: Tue, 22 Sep 2026 10:24:58 +0200
Subject: [PATCH 3/4] Add release automation

---
 .github/workflows/release.yml | 50 +++++++++++++++++++++++++++++++++++
 tox.ini                       | 13 +++++++++
 2 files changed, 63 insertions(+)
 create mode 100644 .github/workflows/release.yml

diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml
new file mode 100644
index 0000000..4a66196
--- /dev/null
+++ b/.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 }}
\ No newline at end of file
diff --git a/tox.ini b/tox.ini
index 2970287..f84bbcd 100644
--- a/tox.ini
+++ b/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

From 923b44f772f934390da0f1a56e5df0d00bc0e798 Mon Sep 17 00:00:00 2001
From: Johannes Spies <13813209+johannes-spies@users.noreply.github.com>
Date: Tue, 22 Sep 2026 10:40:39 +0200
Subject: [PATCH 4/4] Bump version number

---
 pyproject.toml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyproject.toml b/pyproject.toml
index 7f4a6dd..d2eeaa8 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -1,6 +1,6 @@
 [project]
 name = "flashmd"
-version = "0.2.9"
+version = "0.3.0"
 requires-python = ">=3.11"
 
 readme = "README.md"