ci: add publish workflow (#63)

Author: chrbrunk

.github/pull_request_template.md

@@ -1,17 +1,22 @@
-# Benchmark addition
+# Pull Request Title
 
 ## Description
 
-State which benchmark you are importing and explain
+State the reason for your Pull Request and explain
 any changes you have made.
 
-## Checklist
+## Checklist for adding a new benchmark
 
 - [ ] Benchmark class is fully implemented, including
 all abstract method implementations.
 - [ ] Benchmark is fully tested following our standard
 testing pattern.
 - [ ] Input data uploaded to HF is validated and correct.
 - [ ] The corresponding documentation is added and up to date.
-- [ ] The ui code is added and up-to-date and has been tested.
+- [ ] The UI code is added and up-to-date and has been tested.
 - [ ] Our license has been added to any Python file.
+
+## Checklist for a release PR (merge to main)
+
+- [ ] CHANGELOG has been updated
+- [ ] Version number as been increased

.github/workflows/publish.yaml

@@ -0,0 +1,39 @@
+name: Publish 🚀
+
+on:
+  push:
+    branches: [main]
+
+permissions:
+  contents: write
+
+jobs:
+  publish:
+    runs-on: instadeep-ci
+    container:
+      image: ubuntu:latest
+
+    steps:
+      - name: Git setup
+        run: |
+          apt-get update && apt-get install -y \
+          coreutils \
+          git
+          git config --system --add safe.directory $GITHUB_WORKSPACE
+
+      - name: Checkout code  📦
+        uses: actions/checkout@v4
+
+      - name: Install uv
+        uses: astral-sh/setup-uv@v6
+
+      - name: Build and publish
+        run: |
+          uv build
+          uv publish --token ${{secrets.PYPI_TOKEN}}
+
+      - name: Create tag
+        run: |
+          TAG="v$(uv version | awk '{print $2}')"
+          git tag $TAG
+          git push origin $TAG

pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "mlipaudit"
-version = "0.0.1a0"
+version = "0.0.1a1"
 description = "Library and CLI tool for benchmarking ML Interatomic Potentials"
 readme = "README.md"
 authors = [
@@ -50,3 +50,6 @@ omit = [
     "app.py",
     "benchmarks_cli.py"
 ]
+
+[project.urls]
+"Homepage" = "https://github.com/instadeepai/mlipaudit/"