Add deployment workflow

Author: awvwgk

.github/workflows/wheel.yml

@@ -1,8 +1,33 @@
 name: wheel
 
-on: [push, workflow_dispatch]
+on:
+  push:
+  workflow_dispatch:
+  release:
+    types: [published]
 
 jobs:
+  source:
+    runs-on: ubuntu-latest
+    defaults:
+      run:
+        shell: bash -l {0}
+    steps:
+    - uses: actions/checkout@v3
+    - name: Setup Python
+      uses: mamba-org/provision-with-micromamba@main
+      with:
+        environment-file: assets/ci/build-env.yaml
+    - run: |
+        meson setup _build
+        meson dist -C _build --no-tests --include-subprojects
+        mv _build/meson-dist/*.tar.xz .
+    - uses: actions/upload-artifact@v3
+      with:
+        name: dftd3-source
+        path: ./*.tar.xz
+        retention-days: 5
+
   sdist:
     runs-on: ubuntu-latest
     defaults:
@@ -86,3 +111,54 @@ jobs:
         name: dftd3-python-${{ matrix.python }}
         path: ./*.whl
         retention-days: 5
+
+  release:
+    needs:
+      - source
+      - sdist
+      - manylinux
+    runs-on: ubuntu-latest
+    steps:
+      - name: Download artifacts
+        uses: actions/download-artifact@v2
+        with:
+          path: ${{ github.workspace }}  # This will download all files
+
+      - name: Create SHA256 checksums
+        run: |
+          set -ex
+          for output in dftd3*/*dftd3*; do
+            pushd $(dirname "$output")
+            sha256sum $(basename "$output") | tee $(basename "$output").sha256
+            popd
+          done
+
+      - name: Copy release artifacts
+        run: |
+          mkdir dist/
+          cp -v dftd3*/dftd3*.whl dftd3*/dftd3*.tar.gz dist/
+
+      - name: Publish to Test PyPI
+        if: ${{ github.event_name == 'release' }}
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          user: __token__
+          password: ${{ secrets.TEST_PYPI_TOKEN }}
+          repository_url: https://test.pypi.org/legacy/
+
+      - name: Upload assets
+        uses: svenstaro/upload-release-action@v2
+        if: ${{ github.event_name == 'release' }}
+        with:
+          repo_token: ${{ secrets.GITHUB_TOKEN }}
+          file: dftd3*/*dftd3*
+          file_glob: true
+          tag: ${{ github.ref }}
+          overwrite: true
+
+      - name: Publish to PyPI
+        if: ${{ github.event_name == 'release' }}
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          user: __token__
+          password: ${{ secrets.PYPI_TOKEN }}

subprojects/mctc-lib.wrap

@@ -1,4 +1,4 @@
 [wrap-git]
 directory = mctc-lib
 url = https://github.com/grimme-lab/mctc-lib
-revision = v0.3.0
+revision = v0.3.1

subprojects/toml-f.wrap

@@ -1,4 +1,4 @@
 [wrap-git]
 directory = toml-f
 url = https://github.com/toml-f/toml-f
-revision = v0.2.2
+revision = v0.2.4