🔧 Update CI (#93)

Add dependabot, and move deployment to CI workflow

.github/dependabot.yml

@@ -0,0 +1,19 @@
+# To get started with Dependabot version updates, you'll need to specify which
+# package ecosystems to update and where the package manifests are located.
+# Please see the documentation for all configuration options:
+# https://docs.github.com/github/administering-a-repository/configuration-options-for-dependency-updates
+
+version: 2
+updates:
+  - package-ecosystem: github-actions
+    directory: /
+    commit-message:
+      prefix: ⬆️
+    schedule:
+      interval: weekly
+  - package-ecosystem: pip
+    directory: /
+    commit-message:
+      prefix: ⬆️
+    schedule:
+      interval: weekly

.github/workflows/ci.yml

@@ -1,27 +1,30 @@
 name: CI
 
-on: [push, pull_request]
-
+on:
+  push:
+    branches: [master]
+    tags:
+      - "v[0-9]+.[0-9]+.[0-9]+*"
+  pull_request:
 
 jobs:
+
   pre-commit:
+
     runs-on: ubuntu-latest
 
     steps:
-      - uses: actions/[email protected]
-      - name: Set up Python
-        uses: actions/[email protected]
-        with:
-          python-version: "3.8"
-      - name: Make sure virtualevn>20 is installed, which will yield newer pip and possibility to pin pip version.
-        run: pip install "virtualenv>20"
-      - name: Install Tox
-        run: pip install tox
-      - name: Run pre-commit in Tox
-        run: tox -e pre-commit
-
+    - uses: actions/checkout@v4
+    - name: Set up Python 3.8
+      uses: actions/setup-python@v4
+      with:
+        python-version: "3.8"
+    - uses: pre-commit/[email protected]
 
   tests:
+
+    name: pytest (Python ${{ matrix.python-version }}, LAMMPS ${{ matrix.lammps-version }})
+
     timeout-minutes: 30
 
     strategy:
@@ -94,3 +97,42 @@ jobs:
           name: pytests-lammps
           flags: pytests
           fail_ci_if_error: true
+
+  # https://github.com/marketplace/actions/alls-green#why
+  check:  # This job does nothing and is only used for the branch protection
+
+    if: always()
+
+    needs:
+    - pre-commit
+    - tests
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - name: Decide whether the needed jobs succeeded or failed
+      uses: re-actors/alls-green@release/v1
+      with:
+        jobs: ${{ toJSON(needs) }}
+
+  publish:
+    name: Publish to PyPi
+    needs: [pre-commit, tests]
+    if: github.event_name == 'push' && startsWith(github.event.ref, 'refs/tags')
+    runs-on: ubuntu-latest
+    steps:
+      - name: Checkout source
+        uses: actions/[email protected]
+      - name: Set up Python 3.8
+        uses: actions/[email protected]
+        with:
+          python-version: "3.8"
+      - name: install flit
+        run: |
+          pip install flit~=3.4
+      - name: Build and publish
+        run: |
+          flit publish
+        env:
+          FLIT_USERNAME: __token__
+          FLIT_PASSWORD: ${{ secrets.PYPI_KEY }}