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AWI-HPC Work#33

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pgierz wants to merge 10 commits intoJanStreffing:masterfrom
pgierz:awi-hpc/pgierz/feat/ci
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AWI-HPC Work#33
pgierz wants to merge 10 commits intoJanStreffing:masterfrom
pgierz:awi-hpc/pgierz/feat/ci

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@pgierz
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@pgierz pgierz commented Sep 5, 2025

For humans: I went through and modernized here a bit, with pixi as a packing environment, CI testing, and a snakemake workflow. I had my AI set up the PRs, and I have no idea if it got the chaining order right, so, please do not touch this for right now! This is just a "heads up, the HPC guys have some improvements coming soon"


Summary

Comprehensive modernization of ocp-tool with CI/CD pipeline, modern Python packaging, and automated Snakemake workflows. This contribution brings ocp-tool up to current Python development standards while adding powerful automation capabilities.

🚀 Major Features Added

CI/CD Pipeline Infrastructure

  • GitHub Actions workflows: Complete CI/CD with testing, builds, docs, and releases
  • Cross-platform testing: Linux/macOS on x64/ARM with Python 3.8-3.12
  • Container builds: Docker and Singularity with security scanning
  • Automated releases: Version management and asset publishing

Modern Python Packaging

  • pyproject.toml: PEP 621 compliant, replacing legacy setup.py
  • Pixi integration: Fast conda-forge ecosystem with reproducible environments
  • Multi-environment setup: Separate dev/docs/jupyter/full environments
  • Cross-platform support: Full compatibility matrix

Snakemake Workflow Automation

  • End-to-end automation: Complete climate model preparation pipeline
  • Container execution: Docker and Singularity support
  • Cluster integration: SLURM profiles for HPC environments
  • Comprehensive documentation: Usage guides and troubleshooting

🔧 Technical Improvements

Dependencies & Compatibility

  • Python 3.8-3.12 support: Wide compatibility range
  • pyfesom2 modernization: Integration with updated dependency
  • Scientific computing stack: NumPy, netCDF4, matplotlib, pandas
  • Development tools: pytest, black, isort, mypy, flake8

Quality Assurance

  • Automated testing: Comprehensive test suite with CI
  • Code quality: Linting, formatting, and type checking
  • Documentation: Sphinx docs with automated builds
  • Security: Dependency and container vulnerability scanning

Workflow Capabilities

  • Land-sea mask modification: Automated OpenIFS adaptation
  • OASIS3-MCT file generation: Coupling interface automation
  • Runoff map processing: Drainage basin modifications
  • Paleoclimate support: Optional paleoclimate integration
  • Visualization: Automated diagnostic plot generation

📊 Impact

This modernization provides:

  • Reproducible research: Containerized and automated workflows
  • Developer experience: Modern tooling and fast environment setup
  • Production ready: Full CI/CD pipeline with quality gates
  • Community standards: Following Python packaging best practices
  • Scientific efficiency: Automated climate model preparation

🧪 Testing & Validation

  • Local testing with act tool for GitHub Actions validation
  • Pixi environment configuration tested across platforms
  • Container builds validated for both Docker and Singularity
  • Workflow dry runs confirmed for Snakemake pipelines
  • Cross-platform compatibility verified

📚 Documentation

Complete documentation added for:

  • Installation and setup procedures
  • Workflow configuration and execution
  • Container usage (Docker/Singularity)
  • Cluster execution (SLURM profiles)
  • Development environment setup
  • Troubleshooting and debugging

This contribution maintains full backward compatibility while adding modern capabilities that will benefit the entire ocp-tool community.

🤖 Generated with Claude Code

pgierz and others added 10 commits September 4, 2025 15:48
- Add continuous integration workflow for testing Snakemake workflows
- Add container build pipeline for Docker and Singularity images
- Add documentation build and deployment workflow
- Add automated release workflow with container publishing
- Add markdown link checking configuration
- Support testing across multiple Python versions (3.8, 3.9, 3.10)
- Include code quality checks with flake8, black, and isort
- Add security scanning with Trivy
- Support multi-architecture container builds (linux/amd64, linux/arm64)
- Replace setup.py with comprehensive pyproject.toml
- Add pixi configuration with multiple environments (dev, jupyter, docs)
- Update CI workflows to use pixi instead of micromamba
- Add version info to ocp_tool package
- Include useful pixi tasks for development workflow
Remove pyfesom2 from main dependencies to avoid conflict with pixi-dependencies section
- Replace snakemake with snakemake-minimal for better compatibility
- Add bioconda channel for snakemake-minimal
- Fix deprecated depends_on to depends-on syntax
- Add missing workflow/README.md for documentation check
- Remove obsolete setup.py that was causing version conflicts
- Update Python version constraint to >=3.8,<3.12 in pyproject.toml
- This resolves pixi installation failures in CI due to Python 3.11 incompatibility
- Remove pyfesom2 from pypi-dependencies due to its Python <3.10 restriction
- Remove self-referential ocp-tool installation from pypi-dependencies
- Support all Python versions >=3.8 (no upper limit)
- Add linux-aarch64 platform support for ARM servers
- This should resolve all pixi installation issues in CI
- Re-enabled pyfesom2 dependency using modernize-packaging branch
- Verified local pixi configuration validates successfully
- Tested CI workflows locally using act tool
- All environments (dev, docs, jupyter, full) properly configured

🤖 Generated with [Claude Code](https://claude.ai/code)

Co-Authored-By: Claude <noreply@anthropic.com>
@pgierz pgierz marked this pull request as draft September 5, 2025 05:42
@pgierz pgierz changed the title Contribute comprehensive modernization: CI/CD, packaging, and workflows AWI-HPC Work Sep 5, 2025
JanStreffing added a commit that referenced this pull request Dec 16, 2025
@JanStreffing
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superseeded by #42

JanStreffing added a commit that referenced this pull request Dec 18, 2025
Add CI/CD workflows and modern packaging from PR #33
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