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v0.5.0

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@github-actions github-actions released this 20 May 13:16
· 6 commits to main since this release
v0.5.0
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Added

  • Adaptive batch bitmask SR: add experimental zsasa batch --adaptive-sr mode with coarse/fine point controls for two-stage bitmask Shrake-Rupley runs. (#371)
  • BinaryCIF input support: accept .bcif, .bcif.gz, and .bcif.zst inputs in calc and batch by decoding _atom_site directly in Zig. (#372)

Changed

  • Website documentation: restructure the documentation site around task-oriented guides, CLI references, Python APIs, and integrations. (#370)
  • Workflow batch execution: reuse parsed/classified structures across eligible workflow jobs so named chain analyses such as chain A, chain B, and complex AB avoid repeated parsing while preserving output schemas and compatibility fallbacks. (#374)

Fixed

  • BinaryCIF CCD classification: use inline CCD components from BinaryCIF inputs when available. (#373)
Assets 8
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