Add GitHub Actions workflow for conda publishing

.github/conda/meta.yml

@@ -0,0 +1,47 @@
+schema_version: 1
+
+context:
+  name: pygfn0
+  version: 0.0.3
+
+package:
+  name: ${{ name|lower }}
+  version: ${{ version }}
+
+source:
+  url: https://files.pythonhosted.org/packages/98/bb/85b74f75339e6e60e4a60cf0b4a7c2b7bbb48ebd54ebc87242eb3264ab26/pygfn0-0.0.3.tar.gz
+  sha256: 2cff08bd42754251088c9b3cd6682669fd3e11a150e3f83f6691a490a50c1af0
+
+build:
+  number: 0
+  noarch: python
+  script: ${{ PYTHON }} -m pip install . -vv --no-deps --no-build-isolation
+
+requirements:
+  host:
+    - python >=3.9
+    - scikit-build-core >=0.11
+    - charset_normalizer
+    - f2py-cmake
+    - numpy
+    - pip
+  run:
+    - python >=3.9
+    - ase
+    - numpy
+    - typing_extensions
+
+tests:
+  - python:
+      imports:
+        - pygfn0
+      pip_check: true
+
+about:
+  summary: A Python Library for GFN-FF.
+  license: GPL-3.0-only
+  license_file: LICENSE
+
+extra:
+  recipe-maintainers:
+    - LiuGaoyong

.github/workflows/conda.yml

@@ -0,0 +1,42 @@
+name: Publish to conda-forge
+
+on:
+  release:
+    types: [published]
+  push:
+    tags:
+      - "v*" # Alternative: only build for tags.
+
+jobs:
+  publish:
+    runs-on: ubuntu-latest
+    steps:
+
+    - name: Checkout
+      uses: actions/checkout@v4.1.0
+
+    - name: Publish to Anaconda
+      uses: crabisoft/publish-conda@v1.0.0
+      with:
+        # Specifies a sub directory within the repository containing your meta.yml or conda_build_config files.
+        # Defaults to 'conda'
+        # Optional
+        sub-directory: '.github/conda'
+        # Space separated string of conda channels to use during the build.
+        # Defaults to 'conda-forge'
+        # Optional
+        build-channels: 'conda-forge'
+        # Conda channel where the package will be uploaded.
+        # Defaults to 'conda-forge'
+        # Optional
+        upload-channel: 'conda-forge'
+        # Space separated string of platforms to build.
+        # Defaults to "win-64 osx-64 linux-64"
+        platforms: 'win-64 osx-64 osx-arm64 linux-64'
+        # true for stable release, else false to indicate a beta version.
+        # Defaults to true
+        # Optional
+        stable : true
+        # Anaconda access token with read and write API permissions.
+        # Required
+        token: Li-958513a5-2c9d-4e0a-a28b-67087cf56623

.github/workflows/pytest.yml

@@ -4,7 +4,7 @@ on:
   pull_request:
 
 jobs:
-  build_wheels:
+  build_wheels_win:
     name: Build wheels for cp${{ matrix.python }}-${{ matrix.platform_id }}
     runs-on: ${{ matrix.os }}
     strategy:
@@ -14,23 +14,11 @@ jobs:
           - os: windows-latest
             python: 312
             platform_id: win_amd64
-          - os: ubuntu-latest
-            python: 312
-            platform_id: manylinux_x86_64
-          - os: macos-latest
-            python: 312
-            macos_target: 14
-            platform_id: macosx_arm64
-          - os: macos-13
-            python: 312
-            macos_target: 13
-            platform_id: macosx_x86_64
     steps:
       - uses: actions/checkout@v4
       - uses: astral-sh/setup-uv@v5
       - name: Provide gfortran (Windows)
         uses: msys2/setup-msys2@v2
-        if: runner.os == 'Windows'
         id: msys2
         with:
           update: true
@@ -40,11 +28,9 @@ jobs:
             mingw-w64-x86_64-openblas
             mingw-w64-x86_64-gcc-fortran
       - uses: actions/setup-python@v5
-        if: runner.os == 'Windows'
         with:
           python-version: '3.13'
       - run: pipx run --python 3.13 cibuildwheel==3.1.1
-        if: runner.os == 'Windows'
         shell: msys2 {0}
         env:
           CIBW_ARCHS: all
@@ -61,7 +47,6 @@ jobs:
           uv pip install wheelhouse/*.whl
           cd .venv
           Scripts/python.exe -m pytest ../tests -vv -s
-        if: runner.os == 'Windows'
         shell: msys2 {0}
         env:
           PYTHONIOENCODING: utf-8
@@ -72,8 +57,41 @@ jobs:
           CIBW_BUILD_VERBOSITY: 1
           UV_INDEX: https://pypi.org/simple
           UV_DEFAULT_INDEX: https://pypi.org/simple
+          CIBW_BUILD: cp${{ matrix.python }}-${{ matrix.platform_id }}
+      - run: ls -l wheelhouse/*
+        shell: bash
+
+  build_wheels_nonwin:
+    name: Build wheels for cp${{ matrix.python }}-${{ matrix.platform_id }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        include:
+          - os: macos-14
+            python: 312
+            macos_target: 14
+            platform_id: macosx_arm64
+          - os: macos-13
+            python: 312
+            macos_target: 13
+            platform_id: macosx_x86_64
+    steps:
+      - uses: actions/checkout@v4
+      - uses: astral-sh/setup-uv@v5
+      - name: Provide gfortran
+        uses: fortran-lang/setup-fortran@v1
+        with:
+          compiler: gcc
+          version: latest
+      - uses: pypa/cibuildwheel@v3.1.1
+        env:
+          CIBW_ARCHS: all
+          CIBW_BUILD_VERBOSITY: 1
+          UV_INDEX: https://pypi.org/simple
+          UV_DEFAULT_INDEX: https://pypi.org/simple
+          CIBW_BEFORE_ALL_MACOS: "brew install openblas"
           CIBW_BEFORE_ALL_LINUX: "yum install -y openblas-devel"
-          CIBW_BEFORE_ALL_MACOS: "brew install openblas gfortran"
           CIBW_BUILD: cp${{ matrix.python }}-${{ matrix.platform_id }}
           MACOSX_DEPLOYMENT_TARGET: ${{ matrix.macos_target }}.0
       - run: ls -l wheelhouse/*

.github/workflows/wheel.yml

@@ -9,8 +9,9 @@ on:
   pull_request:
 
 jobs:
-  build_wheels:
-    name: Build wheels for cp${{ matrix.python }}-${{ matrix.platform_id }}${{ matrix.manylinux_image }}
+
+  build_wheels_win:
+    name: Build wheels for cp${{ matrix.python }}-${{ matrix.platform_id }}
     runs-on: ${{ matrix.os }}
     strategy:
       fail-fast: false
@@ -32,10 +33,56 @@ jobs:
           - os: windows-latest
             python: 313
             platform_id: win_amd64
-          - os: windows-latest
-            python: 313t
-            platform_id: win_amd64
-            cibw_enable: cpython-freethreading
+    steps:
+      - uses: actions/checkout@v4
+      - uses: astral-sh/setup-uv@v5
+      - name: Provide gfortran (Windows)
+        uses: msys2/setup-msys2@v2
+        id: msys2
+        with:
+          update: true
+          cache: true
+          path-type: inherit
+          install: >-
+            mingw-w64-x86_64-openblas
+            mingw-w64-x86_64-gcc-fortran
+      - uses: actions/setup-python@v5
+        with:
+          python-version: '3.13'
+      - run: pipx run --python 3.13 cibuildwheel==3.1.1
+        shell: msys2 {0}
+        env:
+          CIBW_ARCHS: all
+          CIBW_BUILD_VERBOSITY: 1
+          CIBW_TEST_COMMAND_WINDOWS: ""
+          UV_INDEX: https://pypi.org/simple
+          UV_DEFAULT_INDEX: https://pypi.org/simple
+          CIBW_BUILD: cp${{ matrix.python }}-${{ matrix.platform_id }}
+      - run: |
+          mv  wheelhouse  dist
+          pipx run --python 3.13 delvewheel==1.10 repair dist/*.whl -vv
+          ls -l wheelhouse/*
+        shell: msys2 {0}
+        env:
+          PYTHONIOENCODING: utf-8
+      - uses: pypa/cibuildwheel@v3.1.1
+        if: runner.os != 'Windows'
+        env:
+          CIBW_ARCHS: all
+          CIBW_BUILD_VERBOSITY: 1
+          UV_INDEX: https://pypi.org/simple
+          UV_DEFAULT_INDEX: https://pypi.org/simple
+          CIBW_BUILD: cp${{ matrix.python }}-${{ matrix.platform_id }}
+      - run: ls -l wheelhouse/*
+        shell: bash
+
+  build_wheels_nonwin:
+    name: Build wheels for cp${{ matrix.python }}-${{ matrix.platform_id }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        include:
           # linux-64 for manylinux2014
           - os: ubuntu-latest
             python: 39
@@ -195,57 +242,24 @@ jobs:
     steps:
       - uses: actions/checkout@v4
       - uses: astral-sh/setup-uv@v5
-      - name: Provide gfortran (Windows)
-        uses: msys2/setup-msys2@v2
-        if: runner.os == 'Windows'
-        id: msys2
+      - name: Provide gfortran
+        uses: fortran-lang/setup-fortran@v1
         with:
-          update: true
-          cache: true
-          path-type: inherit
-          install: >-
-            mingw-w64-x86_64-openblas
-            mingw-w64-x86_64-gcc-fortran
-      - uses: actions/setup-python@v5
-        if: runner.os == 'Windows'
-        with:
-          python-version: "3.13"
-      - run: pipx run --python 3.13 cibuildwheel==3.1.1
-        if: runner.os == 'Windows'
-        shell: msys2 {0}
-        env:
-          CIBW_ARCHS: all
-          CIBW_BUILD_VERBOSITY: 1
-          CIBW_TEST_COMMAND_WINDOWS: ""
-          CIBW_ENABLE: ${{ matrix.cibw_enable }}
-          CIBW_BUILD: cp${{ matrix.python }}-${{ matrix.platform_id }}
-          UV_DEFAULT_INDEX: https://pypi.org/simple
-          UV_INDEX: https://pypi.org/simple
-      - run: |
-          mv wheelhouse dist
-          pipx run --python 3.13 delvewheel==1.10 repair dist/*.whl -vv
-        if: runner.os == 'Windows'
-        shell: msys2 {0}
+          compiler: gcc
+          version: latest
       - uses: pypa/cibuildwheel@v3.1.1
-        if: runner.os != 'Windows'
         env:
           CIBW_ARCHS: all
           CIBW_BUILD_VERBOSITY: 1
-          CIBW_ENABLE: ${{ matrix.cibw_enable }}
+          UV_INDEX: https://pypi.org/simple
+          UV_DEFAULT_INDEX: https://pypi.org/simple
+          CIBW_BEFORE_ALL_MACOS: "brew install openblas"
           CIBW_BEFORE_ALL_LINUX: "yum install -y openblas-devel"
-          CIBW_BEFORE_ALL_MACOS: "brew install openblas gfortran"
-          CIBW_ENVIRONMENT_MACOS: CC=gcc-13 CXX=g++-13 FC=gfortran-13
           CIBW_BUILD: cp${{ matrix.python }}-${{ matrix.platform_id }}
-          CIBW_MANYLINUX_X86_64_IMAGE: ${{ matrix.manylinux_image }}
           MACOSX_DEPLOYMENT_TARGET: ${{ matrix.macos_target }}.0
-          UV_DEFAULT_INDEX: https://pypi.org/simple
-          UV_INDEX: https://pypi.org/simple
+          CIBW_ENABLE: ${{ matrix.cibw_enable }}
       - run: ls -l wheelhouse/*
         shell: bash
-      - uses: actions/upload-artifact@v4
-        with:
-          name: cibw-wheels-cp${{ matrix.python }}-${{ matrix.platform_id }}${{ matrix.manylinux_image }}-${{ strategy.job-index }}
-          path: ./wheelhouse/*.whl
 
   build_sdist:
     name: Build source distribution
@@ -260,7 +274,7 @@ jobs:
           path: dist/*.tar.gz
 
   upload_pypi:
-    needs: [build_wheels, build_sdist]
+    needs: [build_wheels_win, build_wheels_nonwin, build_sdist]
     runs-on: ubuntu-latest
     if: github.event_name == 'push' && startsWith(github.event.ref, 'refs/tags/v')
     permissions:

.python-version

@@ -1 +1 @@
-cpython@3.12
+3.12