AutoSampler: MSM-convergence engine, HPC scaling, feature optimisation, analysis & UX - #1

Merged

dmighty007 merged 16 commits into

mainfrom

Jun 30, 2026

Commits on Jun 16, 2026

Add MSM convergence engine and extensible ML-CV methods (Phase 1)
claude
committed
27c6754
Phase 2: hardening, refactor, Pydantic v2, and quality gates
claude
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52d222e
Fix CI: lazy spaces imports + narrower workflow triggers
claude
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2aef929
Phase 3: pluggable execution backends (local / SLURM / PBS)
claude
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38681b8
Add VAMP-2 input-feature selection and adaptive feature optimisation
claude
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a0f9605
Add documentation, tutorials, example run scripts, and changelog
claude
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7a47819
Phase 4: VAMP-2 adaptive CV retraining + reproducible seeding
claude
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76a445d
Phase 4: VAMP-2 feature-type selection
claude
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26993d8
Implement real weighted-ensemble resampling
claude
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bb91758
Add MSM analysis and plotting utilities
claude
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00a1544
Add input-file template + autosampler-init, and a rendered notebook tutorial
claude
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59e6896
Add development changelog PDF and its generator
claude
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4eb4d7b

Commits on Jun 17, 2026

Commits on Jun 30, 2026

Fixed storage issue in checkpoint writer, delta writing now. Added plumed to openmm
dmighty007
committed
1f24e6e