Update to Python 3.11 and refactor CI (#6)

* Update to Python 3.11

* Bump minor version

* Fix version

* Update required version

* New action for building, testing and deploying

* Remove obsolete actions

* Install Rust toolchain in CI

* Exclude images from distribution

* Exclude tests from distribution

* Make Rust toolchain available for build

* Fix PATH

* Add test whether cargo is properly installed

* Fiy typo

* Remove usage of cibuildwheel

Due to the issue, that the build environment could not find Cargo

* Move 'python-source' to 'pyproject.toml'

* Fix maturin commands

* Update runners

* Use bash for commands

* Potential fix

.github/workflows/test_and_deploy.yml

@@ -0,0 +1,92 @@
+---
+name: "CI & CD"
+
+on:
+  workflow_dispatch:
+  pull_request:
+  release:
+    types:
+    - published
+
+
+jobs:
+  wheels:
+    name: "Build & test wheel"
+    strategy:
+      matrix:
+        os: [ubuntu-latest, windows-latest, macos-latest]
+        py-version: ["3.9", "3.10", "3.11"]
+    runs-on: ${{ matrix.os }}
+    defaults:
+      run:
+        shell: bash
+    steps:
+      - uses: actions/checkout@v3
+      - uses: actions/setup-python@v3
+        with:
+          python-version: ${{ matrix.py-version }}
+      - name: Install Rust toolchain
+        uses: actions-rs/toolchain@v1
+        with:
+            toolchain: stable
+            override: true
+      - name: Install dependencies
+        run: pip install "maturin>=0.14,<0.15" "oldest-supported-numpy" pytest
+      - name: Build wheel
+        run: maturin build --release -i python -o dist
+      - name: Install wheel
+        run: pip install .//dist//*.whl
+      - name: Test wheel
+        run: pytest --assert=plain
+      - uses: actions/upload-artifact@v3
+        with:
+          path: .//dist//*.whl
+
+
+  sdist:
+    name: Build & test source distribution
+    runs-on: ubuntu-latest
+    defaults:
+      run:
+        shell: bash
+    steps:
+      - uses: actions/checkout@v3
+      - uses: actions/setup-python@v3
+        with:
+          python-version: "3.11"
+      - name: Install dependencies
+        run: pip install "maturin>=0.14,<0.15" pytest
+      - name: Build source distribution
+        run: maturin sdist -o dist
+      - name: Install source distribution
+        run: pip install .//dist//*.tar.gz
+      - name: Test source distribution
+        run: pytest --assert=plain
+      - uses: actions/upload-artifact@v3
+        with:
+          path: dist//*.tar.gz
+
+
+  upload:
+    name: Upload to GitHub Releases & PyPI
+    permissions:
+      contents: write
+    needs: [wheels, sdist]
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/download-artifact@v3
+      with:
+        name: artifact
+        path: dist
+    - name: List distributions to be uploaded
+      run: ls dist
+    - name: Upload to GitHub Releases
+      uses: softprops/action-gh-release@de2c0eb89ae2a093876385947365aca7b0e5f844
+      if: github.event_name == 'release' && github.event.action == 'published'
+      with:
+        files: dist//*
+    - name: Upload to PyPI
+      uses: pypa/gh-action-pypi-publish@c7f29f7adef1a245bd91520e94867e5c6eedddcc
+      if: github.event_name == 'release' && github.event.action == 'published'
+      with:
+        password: ${{ secrets.PYPI_TOKEN }}

Cargo.toml

@@ -1,11 +1,8 @@
 [package]
 name = "fastpdb"
-version = "1.0.1"
+version = "1.1.0"
 edition = "2018"
 
-[package.metadata.maturin]
-python-source = "python-src"
-
 [dependencies]
 numpy = "0.14"
 ndarray = "0.15"

pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "fastpdb"
-version = "1.0.1"
+version = "1.1.0"
 description = "A high performance drop-in replacement for Biotite's PDBFile."
 readme = "README.rst"
 requires-python = ">=3.7"
@@ -31,7 +31,13 @@ dependencies = [
 homepage = "https://github.com/biotite-dev/fastpdb"
 repository = "https://github.com/biotite-dev/fastpdb"
 
+[tool.maturin]
+exclude = ["*.svg", "tests/"]
+python-source = "python-src"
 
 [build-system]
-requires = ["maturin>=0.14,<0.15"]
+requires = [
+    "maturin>=0.14,<0.15",
+    "oldest-supported-numpy"
+]
 build-backend = "maturin"

python-src/fastpdb/__init__.py

@@ -1,7 +1,7 @@
 __name__ = "fastpdb"
 __author__ = "Patrick Kunzmann"
 __all__ = ["PDBFile"]
-__version__ = "1.0.1"
+__version__ = "1.1.0"
 
 import os
 import numpy as np