Resolve packaging issue for python 3.12 and above for Windows

Author: SunyongKwon

.github/workflows/build_wheels.yml

@@ -1,95 +1,129 @@
-name: Build
-
-on: [push, pull_request]
+name: Build Wheels
+on:
+  push:
+    branches:
+      - main # Build on pushes to main
+  pull_request:
+    branches:
+      - main
+  release:
+    types: [published]
 
 jobs:
   build_wheels:
-    name: Build wheels on ${{ matrix.os }}
-    runs-on: ${{ matrix.os }}
+    name: Build wheels on ${{ matrix.buildplat[0] }} (${{ matrix.buildplat[1] }})
+    runs-on: ${{ matrix.buildplat[0] }}
     strategy:
+      fail-fast: false
       matrix:
-        os: [windows-latest,ubuntu-latest,macos-12]
-        include:
-          - os: ubuntu-latest
-            python-version: '3.12'
-            toolchain: {compiler: gcc, version: 13}
-          - os: macos-12
-            python-version: '3.12'
-            toolchain: {compiler: gcc, version: 13}
-          - os: windows-latest
-            python-version: '3.11'
-            toolchain: {compiler: gcc, version: 13}
-            
+        buildplat:
+          - [ "ubuntu-latest", "auto", "", 'FC="gfortran" CC="gcc" CXX="g++"' ]
+          - [ "windows-latest", "AMD64", "MINGW64", 'FC="gfortran" CC="gcc" CXX="g++"' ]
+          - [ "macos-13", "x86_64", "", 'MACOSX_DEPLOYMENT_TARGET=13.0 FC="gfortran" CC="gcc" CXX="g++"' ]
+          - [ "macos-14", "arm64", "", 'MACOSX_DEPLOYMENT_TARGET=14.0 FC="gfortran" CC="gcc" CXX="g++"' ]
+          - [ "macos-15", "arm64", "", 'MACOSX_DEPLOYMENT_TARGET=15.0 FC="gfortran" CC="gcc" CXX="g++"' ]
+
     steps:
       - name: Checkout code
         uses: actions/checkout@v4
 
-      - name: Install Fortran compiler for Unix
-        if: runner.os != 'Windows'
+      - name: Install Fortran compiler (Linux/macOS)
+        if: runner.os == 'Linux' || runner.os == 'macOS'
         uses: awvwgk/setup-fortran@v1
         with:
-          compiler: ${{ matrix.toolchain.compiler }}
-          version: ${{ matrix.toolchain.version }}
+          compiler: gcc
+          version: 'latest'
 
-      - name: Install Fortran compiler on Windows
+      - name: Set up MSYS2 for Fortran (Windows)
         if: runner.os == 'Windows'
-        run: |
-          Set-ExecutionPolicy Bypass -Scope Process -Force
-          [System.Net.ServicePointManager]::SecurityProtocol = [System.Net.ServicePointManager]::SecurityProtocol -bor 3072
-          iex ((New-Object System.Net.WebClient).DownloadString('https://community.chocolatey.org/install.ps1'))
-          choco install gcc
-          choco install make
-        shell: pwsh
-
-      - name: Set up Python
-        uses: actions/setup-python@v4
+        uses: msys2/setup-msys2@v2
         with:
-          python-version: ${{ matrix.python-version }}
+          msystem: ${{ matrix.buildplat[2] }}
+          update: true
+          install: mingw-w64-x86_64-gcc-fortran
+          path-type: inherit
 
       - name: Build wheels
-        uses: pypa/cibuildwheel@v2.16.5
+        uses: pypa/cibuildwheel@v2.19.2
         env:
-          PYTHONIOENCODING: utf-8
-          CIBW_ARCHS_WINDOWS: x86 auto64
-          CIBW_ARCHS_MACOS: x86_64
+          CIBW_ARCHS: ${{ matrix.buildplat[1] }}
+          CIBW_ENVIRONMENT: ${{ matrix.buildplat[3] }}
         with:
-          package-dir: .
           output-dir: wheelhouse
           config-file: "./pyproject.toml"
 
-      - name: Install Wheel
-        env:
-          PYTHONIOENCODING: utf-8
+      - name: Upload wheels
+        uses: actions/upload-artifact@v4
+        with:
+          name: cibw-wheels-${{ matrix.buildplat[0] }}-${{ matrix.buildplat[1] }}
+          path: ./wheelhouse/*.whl
+
+  publish-wheels-to-repo:
+    name: Commit Wheels to Repository
+    needs: build_wheels
+    runs-on: ubuntu-latest
+    permissions:
+      contents: write
+    if: github.event_name == 'push' && github.ref == 'refs/heads/main'
+    steps:
+      - name: Checkout code
+        uses: actions/checkout@v4
+      - name: Download all wheel artifacts
+        uses: actions/download-artifact@v4
+        with:
+          path: ./dist
+          pattern: cibw-wheels-*
+          merge-multiple: true
+      - name: Commit and push wheels
         run: |
-          python -m venv venv
-          if [ $RUNNER_OS = 'Windows' ]; then
-            .\\venv\\Scripts\\activate
+          git config --global user.name 'github-actions[bot]'
+          git config --global user.email 'github-actions[bot]@users.noreply.github.com'
+          git add ./dist/*.whl
+          if git diff --staged --quiet; then
+            echo "No new wheels to commit."
           else
-            source venv/bin/activate
+            git commit -m "ci: Add built wheels [skip ci]"
+            git push
           fi
-          for wheel in wheelhouse/*.whl; do
-            if ! pip install "$wheel"; then
-              echo "Failed to install $wheel, skipping..."
-            fi
-          done
-        shell: bash
 
-      - name: Run tests
-        env:
-          PYTHONIOENCODING: utf-8
+  publish-to-testpypi:
+    name: Publish to TestPyPI
+    needs: build_wheels
+    runs-on: ubuntu-latest
+    if: github.event_name == 'push'
+    steps:
+      - name: Download all wheel artifacts
+        uses: actions/download-artifact@v4
+        with:
+          path: ./dist
+          pattern: cibw-wheels-*
+          merge-multiple: true
+      - name: Publish package to TestPyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          password: ${{ secrets.TestPYPI_API_TOKEN }}
+          repository-url: https://test.pypi.org/legacy/
+          skip-existing: true
+
+  publish-to-pypi:
+    name: Publish to PyPI
+    needs: build_wheels
+    runs-on: ubuntu-latest
+    if: github.event_name == 'release' && github.event.action == 'published'
+
+    steps:
+      - name: Download all wheel artifacts
+        uses: actions/download-artifact@v4
+        with:
+          path: ./dist
+
+      - name: Move and organize wheels
         run: |
-          if [ $RUNNER_OS = 'Windows' ]; then
-            .\\venv\\Scripts\\activate
-          else
-            source venv/bin/activate
-          fi
-          cd test 
-          for test in Test*.py; do
-            python "$test"
-          done
-        shell: bash
+          find ./dist -name "*.whl" -exec mv {} ./dist/ \;
+          find ./dist -mindepth 1 -type d -exec rm -rf {} +
 
-      - uses: actions/upload-artifact@v4
+      - name: Publish package to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
         with:
-          name: cibw-wheels-${{ matrix.os }}-${{ strategy.job-index }}
-          path: ./wheelhouse/*.whl
+          password: ${{ secrets.PYPI_API_TOKEN }}
+          packages-dir: ./dist/

.gitignore

@@ -1,20 +1,35 @@
 
+.DS_Store
+.obsidian
 
 **/.DS_Store
+**/.so
+
 
 # Byte-compiled / optimized / DLL files
 **/__pycache__/
 *.py[cod]
 *$py.class
 
 # C extensions
-**/*.so
+**/.so
+
+#Custom folders
+archive/
+database/
+literature/
+notes/
+presentations/
+writing/
+ongoing/
+.vscode/
 
 # Distribution / packaging
 .Python
 develop-eggs/
-dist/
+# dist/
 build/
+archive/
 downloads/
 eggs/
 .eggs/

CODE_OF_CONDUCT.md

@@ -1,5 +1,17 @@
 # Contributor Covenant Code of Conduct
 
+## Contributing
+
+Contributing to Equilipy is easy: just open a
+[pull request](https://help.github.com/articles/using-pull-requests/).
+Make `main` the destination branch on the [Equilipy
+repository](https://github.com/ORNL/Equilipy) and allow edits from
+maintainers.
+
+Your pull request must work with all current Equilipy tutorial examples
+and be reviewed by at least one Equilipy developer.
+
+
 ## Our Standards
 
 We as contributors and maintainers pledge to making participation in our project and

README.md

@@ -1,3 +1,7 @@
+![PyPI - Version](https://img.shields.io/pypi/v/equilipy)
+![PyPI - Downloads](https://img.shields.io/pypi/dm/equilipy)
+[![DOI](https://joss.theoj.org/papers/10.21105/joss.06875/status.svg)](https://doi.org/10.21105/joss.06875)
+
 # Equilipy
 Equilipy is an open-source python package that offers multicomponent multiphase equilibrium calculations based on the CALPHAD (CALculation of PHAse Diagram) approach. With a set of Gibbs energy description (Thermochemical database) and input conditions (Composition, temperature, pressure), equilibrium phase configureation, amount, composition, and thermochemical properties can be obtained. Equilipy uses the Gibbs energy descriptions furnished by THERMOCHIMICA with the modified Gibbs energy minimization algorithm initially proposed by de Capitani, C. and Brown, T.H. (1987).
 
@@ -23,6 +27,7 @@ The following features are currently available.
 - Batch equilibrium calculations
 - Scheil-Gulliver solidification
 - Phase selection
+Hehehe
 
 For details, check out the example directory and [Features and Examples](https://ornl.github.io/Equilipy/features.html)