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Show progress bars when iteration counts are greater than one: - Pipeline outputs loop (n_outputs > 1) - Pipeline iterations loop (n_iterations > 1) - AMBER relaxation outer iterations (max_outer_iterations > 1) - AMBER minimization retry attempts (max_attempts > 1) - Side-chain denoising steps (num_denoising_steps > 1)
Replace multiple nested progress bars with a single unified bar that tracks overall progress across all outputs and iterations. The bar shows: - Total progress: output X/Y, iter A/B - Current phase: designing/repacking/relaxing Changes: - pipeline.py: Create single progress bar with total = n_outputs * n_iterations - designer.py: Accept pbar parameter, pass to pack_side_chains - relaxer.py: Accept pbar parameter, pass to AmberRelaxation - relax.py: Accept pbar parameter, pass to amber_minimize - amber_minimize.py: Accept pbar parameter, remove standalone progress bars - sc_utils.py: Accept pbar parameter, remove standalone progress bar
delalamo
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Jan 23, 2026
The progress bar feature added in PR #20 requires tqdm, but it was not added to the dependencies list. This caused the integration tests to fail with an ImportError when importing graphrelax modules. https://claude.ai/code/session_01QUT5Lv9GyV2Qs35A4TbxZg
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Refer to PR #28 |
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Show progress bars when iteration counts are greater than one: