PyMultiWFN/.gitignore at main · newtontech/PyMultiWFN · GitHub

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# Byte-compiled / optimized / DLL files
__pycache__/
*.py[cod]
*$py.class

# C extensions
*.so
*.pyd

# Distribution / packaging
build/
Dist/
*.egg-info/
*.egg

# Installer logs
pip-log.txt
pip-delete-this-directory.txt

# Unit test / coverage reports
htmlcov/
.tox/
.nox/
.coverage
.coverage.*
.cache
nosetests.xml
coverage.xml
*.cover
*.py,cover
.hypothesis/
.pytest_cache/

# Jupyter Notebook
.ipynb_checkpoints

# VS Code settings
.vscode/
.idea/

# Environment files
.env
.venv
env/
venv/

# OS generated files
.DS_Store
Thumbs.db

# Logs and temporary files
*.log
*.tmp
*.out

# Verification script generated outputs
output_*.txt
*_multiwfn.txt
*_pymultiwfn.txt
*_diff.txt
test_reports/
*.cube
*.grid
*.dens
*.pot
*.grad
*.nbo
*.molden
*.wfx
*.fchk
# Large intermediate files from Multiwfn tests
*.cub
*.den
*.eld
*.esp
*.lap
*.nci
*.vdw
*.iscan

.gemini/
gha-creds-*.json

# Ignore specific binary files in consistency_verifier/examples
consistency_verifier/examples/*.xyz
consistency_verifier/examples/*.fch
consistency_verifier/examples/*.gjf
consistency_verifier/examples/*.pdb
consistency_verifier/examples/*.mwfn
consistency_verifier/examples/*.opj
consistency_verifier/examples/*.mol
consistency_verifier/examples/*.vmd
consistency_verifier/examples/*.47
consistency_verifier/examples/*.txt
consistency_verifier/examples/*.png
consistency_verifier/examples/*.pdf
consistency_verifier/examples/*.exe

# Docs test files
docs/test/

# Development summaries (archived)
docs/summaries/hourly/*
!docs/summaries/hourly/.gitkeep
docs/summaries/daily/*
!docs/summaries/daily/.gitkeep

# IDE
.vscode/
.idea/
*.swp
*.swo
*~

# OS
.DS_Store
Thumbs.db