Fix LigandMPNN weights downloading#22
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delalamo merged 4 commits intodelalamo:mainfrom Jan 21, 2026
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The original code stored model weights inside the package installation directory (site-packages), which is read-only in production environments like Docker containers and conda installs. Changes: - Store weights in ~/.graphrelax/weights/ (user-writable location) - Add GRAPHRELAX_WEIGHTS_DIR env var for custom locations - Support fallback to legacy package directory for backwards compatibility - Improve error handling with clear permission error messages - Always log download progress for user feedback - Add comprehensive test suite for weight downloading (20 tests) - Update Dockerfile to use /app/weights for container environments - Centralize weights_exist() usage across integration tests
- Add extend-exclude for LigandMPNN directory in black config - Add skip_glob for LigandMPNN directory in isort config - Fix black formatting in test_weights.py - Remove unused MagicMock import
Fix weight downloading to use user-writable directory
delalamo
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Jan 21, 2026
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Thanks for the edits! Hope you find the repo helpful |
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The original code stored model weights inside the package installation directory (site-packages), which is read-only in production environments like Docker containers and conda installs.
This update switches the default weights directory to
~/.graphrelax/weights, which can be overridden by setting theGRAPHRELAX_WEIGHTS_DIRenv var. New tests were added to cover the weights downloading.