Complete package metadata and fix manylinux wheel tagging

Following Python packaging best practices (packaging.python.org):

Package Metadata Additions:
- Added authors and maintainers (Raul C. Sîmpetru, Renato Naville Watanabe)
- Added license field (AGPL-3.0-or-later)
- Added PyPI classifiers for better categorization:
  * Development Status :: 4 - Beta
  * Science/Research audience
  * Cross-platform support (Linux, macOS, Windows)
  * Python 3.12+ only
  * Scientific/Engineering topics
- Added project.urls for homepage, docs, repository, issues, changelog
- Added keywords for package discoverability

Wheel Build Fixes:
- Use auditwheel --exclude to mark MPI libs as external dependencies
- Explicitly set --plat manylinux_2_17_x86_64 platform tag
- Updated README with MPI installation requirements
- Based on research of cibuildwheel best practices:
  * NEURON uses custom Docker containers
  * scikit-learn uses custom before_build scripts
  * auditwheel supports external dependency exclusion

This ensures:
1. Wheels have proper manylinux tags for PyPI acceptance
2. Package metadata is complete and discoverable on PyPI
3. Users understand MPI is required as system dependency

References:
- https://packaging.python.org/en/latest/tutorials/packaging-projects/
- https://github.com/pypa/auditwheel
- https://github.com/scikit-learn/scikit-learn

Author: RaulSimpetru

.github/workflows/build-wheels.yml

@@ -35,7 +35,7 @@ jobs:
 
           # Install system dependencies before building (Linux)
           CIBW_BEFORE_ALL_LINUX: |
-            yum install -y openmpi-devel || apt-get update && apt-get install -y libopenmpi-dev
+            yum install -y openmpi-devel
 
           # Install system dependencies before building (macOS)
           CIBW_BEFORE_ALL_MACOS: |
@@ -48,11 +48,21 @@ jobs:
           CIBW_BEFORE_BUILD_MACOS: |
             pip install neuron setuptools Cython numpy scipy
 
-          # Set manylinux image
+          # Use manylinux2014 (manylinux_2_17)
           CIBW_MANYLINUX_X86_64_IMAGE: manylinux2014
 
-          # Repair wheel to embed shared libraries (Linux only)
-          CIBW_REPAIR_WHEEL_COMMAND_LINUX: "auditwheel repair -w {dest_dir} {wheel}"
+          # Exclude MPI libraries from bundling (users must install system MPI)
+          # This allows auditwheel to create valid manylinux wheels
+          CIBW_REPAIR_WHEEL_COMMAND_LINUX: >
+            auditwheel repair -w {dest_dir} {wheel}
+            --exclude libmpi.so.40
+            --exclude libmpi.so.12
+            --exclude libopen-pal.so.40
+            --exclude libopen-rte.so.40
+            --plat manylinux_2_17_x86_64
+
+      - name: Show built wheel names
+        run: ls -lh wheelhouse/
 
       - name: Upload wheels
         uses: actions/upload-artifact@v4

CHANGELOG.md

@@ -10,6 +10,12 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 ## [0.6.0] - 2025-12-16
 
 ### Added
+- **Package Metadata**: Complete PyPI metadata following Python packaging best practices
+  - Added authors and maintainers information
+  - Added license field (AGPL-3.0-or-later)
+  - Added comprehensive classifiers for PyPI categorization
+  - Added project URLs (homepage, documentation, repository, issues, changelog)
+  - Added keywords for better package discoverability
 - **Automatic Build System**: Comprehensive automatic NMODL compilation during package build
   - New `setup.py` with custom `BuildWithNMODL` class that compiles NMODL files during wheel building
   - Automatic Cython extension compilation integrated into build process
@@ -18,6 +24,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - **CI/CD Workflow**: GitHub Actions workflow for automated wheel building and publishing
   - Uses `cibuildwheel` for PyPI-compatible manylinux wheels (Linux) and universal wheels (macOS)
   - Automatic wheel building for Linux (x86_64) and macOS (Intel) with pre-compiled NMODL mechanisms
+  - Wheels built on manylinux2014 with proper `manylinux_2_17_x86_64` platform tags
+  - MPI libraries marked as external dependencies (users install system MPI separately)
   - Multi-platform testing of built wheels before publishing
   - OIDC-based PyPI publishing (no API tokens needed)
   - Automated MPI/OpenMPI installation in CI for both Linux and macOS

README.md

@@ -42,7 +42,19 @@ MyoGen is designed for algorithm validation, hypothesis-driven research, and edu
 **Prerequisites**: Python ≥3.12, Linux/Windows/macOS
 
 > [!IMPORTANT]
-> **Windows users**: Install [NEURON 8.2.6](https://github.com/neuronsimulator/nrn/releases/download/8.2.6/nrn-8.2.6.w64-mingw-py-38-39-310-311-312-setup.exe) before installing MyoGen
+> **System Requirements**:
+> - **Linux/macOS**: OpenMPI or MPICH (install via package manager)
+> - **Windows**: [NEURON 8.2.6](https://github.com/neuronsimulator/nrn/releases/download/8.2.6/nrn-8.2.6.w64-mingw-py-38-39-310-311-312-setup.exe) required before installing MyoGen
+
+```bash
+# Install MPI (Linux)
+sudo apt-get install libopenmpi-dev  # Ubuntu/Debian
+# or
+sudo yum install openmpi-devel       # RHEL/CentOS
+
+# Install MPI (macOS)
+brew install open-mpi
+```
 
 ## From PyPI (recommended)
 

pyproject.toml

@@ -4,6 +4,37 @@ version = "0.6.0"
 description = "Surface and Intramuscular EMG simulation toolkit"
 readme = "README.md"
 requires-python = ">=3.12"
+license = {text = "AGPL-3.0-or-later"}
+authors = [
+    {name = "Raul C. Sîmpetru", email = "raul.simpetru@fau.de"},
+    {name = "Renato Naville Watanabe", email = "renato.navillewatanabe@gmail.com"},
+]
+maintainers = [
+    {name = "Raul C. Sîmpetru", email = "raul.simpetru@fau.de"},
+]
+keywords = ["EMG", "electromyography", "neuromuscular", "simulation", "motor-unit", "NEURON", "neuroscience"]
+classifiers = [
+    "Development Status :: 4 - Beta",
+    "Intended Audience :: Science/Research",
+    "License :: OSI Approved :: GNU Affero General Public License v3 or later (AGPLv3+)",
+    "Operating System :: POSIX :: Linux",
+    "Operating System :: MacOS",
+    "Operating System :: Microsoft :: Windows",
+    "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3.12",
+    "Programming Language :: Python :: 3 :: Only",
+    "Topic :: Scientific/Engineering",
+    "Topic :: Scientific/Engineering :: Bio-Informatics",
+    "Topic :: Scientific/Engineering :: Medical Science Apps.",
+]
+
+[project.urls]
+Homepage = "https://nsquaredlab.github.io/MyoGen/"
+Documentation = "https://nsquaredlab.github.io/MyoGen/"
+Repository = "https://github.com/NsquaredLab/MyoGen"
+Issues = "https://github.com/NsquaredLab/MyoGen/issues"
+Changelog = "https://github.com/NsquaredLab/MyoGen/blob/main/CHANGELOG.md"
+
 dependencies = [
     "beartype>=0.21.0",
     "cython>=3.1.3",