Set numpy build requirements, drop py3.7, add pure Python build CI (#115

) * Add minimum deps requirements in requirements.txt / setup.cdf * Set numpy versions in pyproject.toml * Drop Python 3.7 * Add CI job for a pure Python / pip build TODOs: * Pure Python / pip build for Windows does not work at this moment in time
MDAnalysis · Oct 20, 2022 · 29f6a50 · 29f6a50
1 parent 6c5d7c1
commit 29f6a50
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diff --git a/.github/workflows/cmake.yml b/.github/workflows/cmake.yml
@@ -1,11 +1,25 @@
 name: CMake
 
-on: [push,pull_request]
+on:
+  push:
+    branches:
+      - master
+  pull_request:
+    branches:
+      - master
 
 env:
   # Customize the CMake build type here (Release, Debug, RelWithDebInfo, etc.)
   BUILD_TYPE: Release
 
+defaults:
+  run:
+    shell: bash
+
+concurrency:
+  group: "${{ github.ref }}-${{ github.head_ref }}-${{ github.worfklow }}"
+  cancel-in-progress: true
+
 jobs:
   build:
     # The CMake configure and build commands are platform agnostic and should work equally
@@ -22,7 +36,7 @@ jobs:
                               "-DDISTOPIA_MANUAL_SELECT_SIMD=ON -DDISTOPIA_USE_AVX=ON -DDISTOPIA_BUILD_TEST=ON",
                               "-DDISTOPIA_MANUAL_SELECT_SIMD=ON -DDISTOPIA_USE_AVX2=ON -DDISTOPIA_BUILD_TEST=ON",
                               "-DDISTOPIA_DISPATCH=ON -DDISTOPIA_DISPATCH_MANUAL=ON -DDISTOPIA_USE_SSE3=ON -DDISTOPIA_USE_SSE4_1=ON -DDISTOPIA_USE_AVX=ON -DDISTOPIA_BUILD_TEST=ON"]
-        os: [ubuntu-latest, macos-latest, windows-latest] 
+        os: [ubuntu-latest, macos-latest, windows-latest]
         include:
           - os: macos-latest
             cxx_compiler: "clang++"
@@ -42,20 +56,55 @@ jobs:
     - uses: actions/checkout@v3
       with:
         submodules: 'recursive'
+
     - uses: actions/setup-python@v4
       with:
         python-version: '3.10'
+
     - uses: BSFishy/pip-action@v1
       with:
         requirements: requirements.txt
 
+    - name: check_env
+      run: |
+        which python
+        python -m pip list
+
     - name: Build
-      shell: bash
       # Execute the build.  You can specify a specific target with "--target <NAME>"
-      run: python3 setup.py build -- ${{ matrix.instruction_set_flag }} -DCMAKE_C_COMPILER=${{ matrix.c_compiler }} -DCMAKE_CXX_COMPILER=${{ matrix.cxx_compiler }}
+      run: python setup.py build -- ${{ matrix.instruction_set_flag }} -DCMAKE_C_COMPILER=${{ matrix.c_compiler }} -DCMAKE_CXX_COMPILER=${{ matrix.cxx_compiler }}
 
     - name: Test
-      shell: bash
       # Execute tests defined by the CMake configuration.  
       # See https://cmake.org/cmake/help/latest/manual/ctest.1.html for more detail
-      run:  ctest --test-dir _skbuild/*/cmake-build/libdistopia
+      run:  ctest --test-dir _skbuild/*/cmake-build/libdistopia
+
+  pip-install:
+    # A pure Python install, which relies purely on pyproject.toml contents
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        # for now windows pip install builds seem to fail for some reason
+        os: [ubuntu-latest, macos-latest,]
+        python: ["3.8", "3.9", "3.10", "3.11.0-rc.2"]
+
+    steps:
+    - uses: actions/checkout@v3
+      with:
+        submodules: 'recursive'
+
+    - uses: actions/setup-python@v4
+      with:
+        python-version: ${{ matrix.python }}
+
+    - name: check_env
+      run: |
+        which python
+        python -m pip list
+
+    - name: build
+      run: python -m pip install .
+
+    - name: test
+      run: ctest --test-dir _skbuild/*/cmake-build/libdistopia
diff --git a/pyproject.toml b/pyproject.toml
@@ -2,10 +2,21 @@
 requires = [
   "setuptools>=42",
   "wheel",
-  "numpy",
+  # declaring numpy versions specifically to x86_64
+  # lowest NumPy we can use for a given Python,
+  # except for more exotic platform (Mac Arm flavors)
+  # Also don't allow PyPy builds
+  "numpy==1.20.0; python_version=='3.8' and platform_machine=='x86_64' and platform_python_implementation != 'PyPy'",
+  "numpy==1.20.0; python_version=='3.9' and platform_machine=='x86_64' and platform_python_implementation != 'PyPy'",
+  # As per https://github.com/scipy/oldest-supported-numpy/blob/main/setup.cfg
+  # safest to build at 1.21.6 for all platforms
+  "numpy==1.21.6; python_version=='3.10' and platform_machine=='x86_64' and platform_python_implementation != 'PyPy'",
+  "numpy==1.23.2; python_version=='3.11' and platform_machine=='x86_64' and platform_python_implementation != 'PyPy'",
+  # default to just numpy for unknown versions of Python
+  "numpy; python_version>='3.12'",
   "scikit-build",
   "cmake",
-  "cython",
+  "cython>=0.28,<3.0",
   "versioneer-518",
   "ninja; platform_system!='Windows'"
 ]
@@ -17,4 +28,4 @@ style = "pep440"
 versionfile_source = "distopia/_version.py"
 versionfile_build = "distopia/_version.py"
 tag_prefix = ""
-parentdir_prefix = "distopia-"
+parentdir_prefix = "distopia-"
diff --git a/requirements.txt b/requirements.txt
@@ -1,5 +1,5 @@
 cmake 
-cython
-numpy
+cython>=0.28.0,<3.0.0
+numpy>=1.20.0
 ninja
-scikit-build
+scikit-build
diff --git a/setup.py b/setup.py
@@ -10,7 +10,7 @@
     author=['Hugo MacDermott-Opeskin', "Richard Gowers"],
     license="MIT",
     packages=['distopia'],
-    python_requires=">=3.7",
+    python_requires=">=3.8",
     keywords=(
         "molecular dynamics distances simulation SIMD"
     ),
@@ -20,7 +20,6 @@
         "License :: OSI Approved :: MIT License",
         "Programming Language :: C++",
         "Programming Language :: Cython",
-        "Programming Language :: Python :: 3.7",
         "Programming Language :: Python :: 3.8",
         "Programming Language :: Python :: 3.9",
         "Programming Language :: Python :: 3.10",
@@ -37,9 +36,9 @@
         "Issue Tracker": "https://github.com/MDAnalysis/distopia/issues",
     },
     install_requires=[
-        "numpy",
-        "cython",
+        "numpy>=1.20.0",
+        "cython>=0.28.0,<3.0.0",
         "scikit-build",
         "cmake"
     ],
-)
+)