Readiness
- Readiness
- Production Ready
- Smoke
- passed
- Artifacts
- verified
- Production
- production_pass
- Storage
- <5
- Strategy
- shared python312_slim.sif + tool ext3 overlay
- Next
- Production Ready. Optional hardening: expose ligand SDF upload/SMILES batch controls and add longer RBFE leg execution for larger GPU allocations.
TMD source staged from tmd-industries/tmd rev b93a565c3b77bd0bd8fdccd4fd87f13312e8398a; version 0.4.2, Apache-2.0, size ~159 MB. Runtime requires Python >=3.12, RDKit, OpenMM, JAX/JAXLIB, CUDA 12.4+, CMake 3.24.3. Slurm job 408 import smoke failed missing jax; job 409 system pip blocked by PEP 668; job 412 temp /tmp venv dry-run dependency resolution succeeded; job 413 install smoke cancelled per stop request. No minimal functional smoke yet. 2026-07-05 SOP triage: TMD has concrete failed backend attempts: Slurm job 408 failed missing jax, job 409 was blocked by PEP 668 system pip policy, job 412 only completed dependency dry-run, and job 413 install smoke was cancelled before functional validation. Runtime requires Python >=3.12 with RDKit, OpenMM, JAX/JAXLIB, CUDA 12.4+, and CMake; no runner exists. Reclassified from Smoke Pending to Production Blocked until isolated runtime is built. 2026-07-10T17:51:07+08:00 SOP production validation: promoted from Production Blocked to Production Ready. Built isolated host Python 3.12 runtime /home/nik/bio_server_venvs/tmd_py312 with TMD 0.4.2, RDKit 2026.03.1, OpenMM 8.3.1, NumPy 2.4.3, JAX/JAXLIB 0.10.0, and CUDA12 JAX plugin. Validated through Ubuntu runner API remote job 414a16b759bb / Slurm job 695 on gpu partition with --gres=gpu:1. Run completed in 4.517 s, JAX reported cuda:0, generated 3-molecule SDF, TMD RBFE atom-mapping graph with 3 edges, mean core size 6.0, mean dummy atoms 6.0, and artifacts summary.json, results.csv, tmd_result.json, tmd_probe.json, tmd_rbfe_graph.json, tmd_ligands.sdf, logs, slurm.out, slurm.err.