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Introduces a transformative leap in performance by re-architecting the core optimization engine around an Incremental Energy Manager with a zero-clone, try-revert transaction model. This release fundamentally shifts the energy evaluation paradigm from expensive, full-system recalculations to hyper-efficient, incremental updates. By eliminating costly memory allocations and focusing computation only on atoms affected by a conformational change, the engine's performance on complex systems is accelerated by an order of magnitude. This milestone also enhances usability by introducing intelligent default configurations and a more streamlined CLI, making high-throughput side-chain placement both faster and more accessible than ever before.
Overdue by 3 month(s)•Due by August 25, 2025•5/5 issues closed