version bump v0.0.4

.github/workflows/pytest.yml

@@ -11,13 +11,13 @@ jobs:
       fail-fast: false
       matrix:
         include:
-          - os: windows-latest
+          - os: windows-2022
             python: 312
             platform_id: win_amd64
           - os: ubuntu-latest
             python: 312
             platform_id: manylinux_x86_64
-          - os: macos-latest
+          - os: macos-14
             python: 312
             macos_target: 14
             platform_id: macosx_arm64
@@ -65,6 +65,12 @@ jobs:
         shell: msys2 {0}
         env:
           PYTHONIOENCODING: utf-8
+      - uses: fortran-lang/setup-fortran@v1
+        id: setup-fortran
+        if: runner.os != 'Windows'
+        with:
+          compiler: gcc
+          version: latest
       - uses: pypa/cibuildwheel@v3.1.1
         if: runner.os != 'Windows'
         env:
@@ -73,7 +79,7 @@ jobs:
           UV_INDEX: https://pypi.org/simple
           UV_DEFAULT_INDEX: https://pypi.org/simple
           CIBW_BEFORE_ALL_LINUX: "yum install -y openblas-devel"
-          CIBW_BEFORE_ALL_MACOS: "brew install openblas gfortran"
+          CIBW_BEFORE_ALL_MACOS: "brew install openblas"
           CIBW_BUILD: cp${{ matrix.python }}-${{ matrix.platform_id }}
           MACOSX_DEPLOYMENT_TARGET: ${{ matrix.macos_target }}.0
       - run: ls -l wheelhouse/*

.github/workflows/wheel.yml

@@ -17,29 +17,29 @@ jobs:
       matrix:
         include:
           # win-64
-          - os: windows-latest
+          - os: windows
             python: 39
             platform_id: win_amd64
-          - os: windows-latest
+          - os: windows-2022
             python: 310
             platform_id: win_amd64
-          - os: windows-latest
+          - os: windows-2022
             python: 311
             platform_id: win_amd64
-          - os: windows-latest
+          - os: windows-2022
             python: 312
             platform_id: win_amd64
-          - os: windows-latest
+          - os: windows-2022
             python: 313
             platform_id: win_amd64
-          - os: windows-latest
+          - os: windows-2022
             python: 313t
             platform_id: win_amd64
             cibw_enable: cpython-freethreading
-          - os: windows-latest
+          - os: windows-2022
             python: 314
             platform_id: win_amd64
-          - os: windows-latest
+          - os: windows-2022
             python: 314t
             platform_id: win_amd64
             cibw_enable: cpython-freethreading
@@ -287,15 +287,21 @@ jobs:
           pipx run --python 3.13 delvewheel==1.10 repair dist/*.whl -vv
         if: runner.os == 'Windows'
         shell: msys2 {0}
+      - uses: fortran-lang/setup-fortran@v1
+        id: setup-fortran
+        if: runner.os != 'Windows'
+        with:
+          compiler: gcc
+          version: latest
       - uses: pypa/cibuildwheel@v3.1.1
         if: runner.os != 'Windows'
         env:
           CIBW_ARCHS: all
           CIBW_BUILD_VERBOSITY: 1
+          CIBW_ENVIRONMENT_MACOS: FC=gfortran
           CIBW_ENABLE: ${{ matrix.cibw_enable }}
           CIBW_BEFORE_ALL_LINUX: "yum install -y openblas-devel"
           CIBW_BEFORE_ALL_MACOS: "brew install openblas gfortran"
-          CIBW_ENVIRONMENT_MACOS: CC=gcc-13 CXX=g++-13 FC=gfortran-13
           CIBW_BUILD: cp${{ matrix.python }}-${{ matrix.platform_id }}
           CIBW_MANYLINUX_X86_64_IMAGE: ${{ matrix.manylinux_image }}
           MACOSX_DEPLOYMENT_TARGET: ${{ matrix.macos_target }}.0
@@ -369,6 +375,6 @@ jobs:
           conda config --set anaconda_upload yes
           export ANACONDA_API_TOKEN=${{ secrets.ANACONDA_TOKEN }}
           for file in conda-dist/*; do
-            anaconda upload $file
+            anaconda upload $file -c conda-forge
           done
         shell: micromamba-shell {0}

README.md

@@ -3,10 +3,46 @@
 [![Pypi version](https://img.shields.io/pypi/v/pygfnff)](https://pypi.org/project/pygfnff/)
 [![PyPI Downloads](https://static.pepy.tech/badge/pygfnff)](https://pepy.tech/projects/pygfnff)
 
-This is a Python version for [GFN-FF](https://github.com/pprcht/gfnff) based on F2PY.
+PyGFNFF is a Python library that provides the [GFN-FF](https://github.com/pprcht/gfnff) (Generic Force Field) method for computational chemistry calculations. It is based on F2PY (Fortran to Python interface) and integrates with the Atomic Simulation Environment (ASE).
 
 ---
 
+## Project Structure
+
+```
+PyGFNFF/
+├── pygfnff/              # Python package
+│   ├── __init__.py       # Exports GFNFF calculator and gfnff function
+│   └── _pygfnff.py       # Main implementation
+├── fortran/              # Fortran source code
+│   ├── gfnff_*.f90       # GFN-FF modules
+│   ├── _pygfnfflib.f90   # F2PY interface
+│   ├── CMakeLists.txt    # Fortran build configuration
+│   └── gbsa/             # GBSA solvation model
+├── include/              # C header and parameter files
+│   ├── gfnff_interface_c.h
+│   └── param_*.fh        # Parameter files for solvents
+├── tests/                # Test suite
+│   ├── test_co_by_ase.py
+│   └── test_coffeine.py
+├── CMakeLists.txt        # Root CMake configuration
+└── pyproject.toml        # Python project configuration
+```
+
+## Key Components
+
+### Python Interface (`pygfnff/`)
+
+- **`GFNFF`**: ASE Calculator subclass for non-PBC systems
+- **`gfnff()`**: Low-level function for single-point energy calculations
+
+### Fortran Backend (`fortran/`)
+
+- GFN-FF implementation derived from https://github.com/pprcht/gfnff (commit 0491df2)
+- GBSA solvation model support (optional, enabled via CMake `WITH_GBSA`)
+- F2PY bindings via `_pygfnfflib.f90`
+
+
 ## Usage
 
 There is an `ase.Calculator` subclass termed `GFNFF` for non-PBC system. And a more low function called `gfnff` can be found in [the code](https://github.com/LiuGaoyong/PyGFNFF/blob/main/pygfnff/_pygfnff.py).

pyproject.toml

@@ -9,7 +9,7 @@ build-backend = "scikit_build_core.build"
 
 [project]
 name = "pygfnff"
-version = "v0.0.3"
+version = "v0.0.4"
 description = "A Python Library for GFN-FF."
 readme = "README.md"
 authors = [{ name = "Liu Gaoyong", email = "liugaoyong_88@163.com" }]