Readiness
- Readiness
- Production Ready
- Smoke
- passed
- Artifacts
- passed
- Production
- production_pass
- Storage
- <5
- Strategy
- shared python312_slim.sif + PyTorch/PyG/OpenBabel overlay with small compatibility libs
- Next
- Production Ready. Optional hardening: expose custom PDB plus loop/anchor CSV upload controls and add anchors predictor validation.
No obvious large model/database dependency identified; validate upstream docs before install. 2026-07-05 SOP batch recheck: backend inventory found no staged ITsFlexible source/model/SIF/artifacts/runner. Upstream appears small and token-free but needs Python 3.10, PyTorch 2.3, PyG, and OpenBabel; no direct PDB-loop smoke has run. Kept Smoke Pending. 2026-07-05 18:21 +08:00 backend re-audit: no staged ITsFlexible source/model/runtime/SIF/artifacts/runner found under shared backend root. Kept Smoke Pending. 2026-07-06 21:01 +08:00 implementation attempt: cloned oxpig/ITsFlexible to /media/nik/seagate_nik/bio_server/tools/itsflexible/source/ITsFlexible rev 710600a; packaged checkpoints align_loop_top.ckpt and align_anchors_top.ckpt are present. Installed package no-deps into /media/nik/seagate_nik/bio_server/envs/itsflexible_py312_site and verified existing shared stack has torch 2.4.1+cpu, torch_geometric 2.6.1, Bio, pandas, sklearn, lightning, and biopandas. Import still fails on missing openbabel; attempted openbabel-wheel/fastparquet overlay stalled before install completion, so no direct Slurm prediction smoke was submitted. 2026-07-06 21:34 +08:00 promotion: direct Slurm job 473 passed using shared python312_slim.sif with itsflexible_py312_site, dynamicmpnn PyG path, palm_py312_site, OpenBabel wheel, fastparquet/cramjam, torch_scatter CPU wheel, and copied X11 compatibility libraries under /media/nik/seagate_nik/bio_server/envs/itsflexible_py312_site/compat_libs. Run /media/nik/seagate_nik/bio_server/runs/itsflexible/smoke_20260706_213300 used upstream bundled tests/example.pdb and tests/example_dataset.csv plus packaged align_loop_top.ckpt, producing summary.json, results.csv, predictions.csv, example.parquet, job.log, and Slurm logs. One-row loop prediction passed with finite preds=0.060065284; runner/API wiring remains pending. 2026-07-08T00:50:26+08:00: Production Ready promotion: backend runner API job be674b2f27f0 / Slurm job 532 completed cleanly using shared python312_slim.sif, ITsFlexible Py312 overlay, DynamicMPNN/Palm support paths, and OpenBabel compatibility libs. Validated upstream bundled loop fixture through the web runner adapter with zero-byte slurm.out/slurm.err, summary.json, results.csv/predictions.csv, example.parquet, and finite preds=0.060065284.