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Add support for adaptive replica exchange - #247

Merged

lohedges merged 32 commits into

develfrom

feature_adaptive_repex

Oct 15, 2026

Merged

Add support for adaptive replica exchange#247
lohedges merged 32 commits into
develfrom
feature_adaptive_repex

Commits on Oct 13, 2026
- Add adaptive replica exchange.
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  cba79b9
- Silence the expected RDKit warning when a conformer template does not fit.
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  0573c4c
- Choose hot windows by variance per unit compute.
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  957eba6
- Let cold replicas catch up on missed frames rather than forcing full cycles.
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  866a123
- Fix adaptive frame scheduling and startup checks.
  lohedges
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  4a1cdc5
- Fix the cost and variance model for choosing hot windows.
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  777b80a
- Score hot window candidates as they will run.
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  98d9991
- Fill hot windows once and fix startup and restart checks.
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  67fad7c
Commits on Oct 14, 2026
Commits on Oct 15, 2026
- Put window 0 at the bottom of the hot window chart
  lohedges
  committed
  e663942