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AdamCorrao
PowderLine
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Re/03b phase block
- #4
#4
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AdamCorrao
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refactor/multi-engine
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Oct 8, 2026
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Re/03b phase block
#4
AdamCorrao
merged 14 commits into
refactor/multi-engine
AdamCorrao/PowderLine:refactor/multi-engine
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re/03b-phase-block
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Commits
Commits on Oct 7, 2026
fix(symmetry): monoclinic unique axis from the 2-fold axis or the mirror normal (A102)
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feat(core): one phase block, Phase[P] with refinable values and canonical space groups (A93-A96, A100, A105)
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feat(symmetry): cell tie groups (incl. :R) and site coupling groups with affine relations (A94, A95, A98)
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feat(core): flag and bound rules F1-F4 on the phase block (A95, A98, A104, A106, A108)
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docs(schema): core 1.0.0 phase block, pre-release revision (re/03b)
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fix(core): ADP selects a required thermal parameter, stated in the schema and errors at the field
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build: pin gemmi exactly (==0.7.5)
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fix(core): guard engine phase subclasses; name rule; cell-bound domain; monoclinic symbols
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fix(core): validation never changes a recipe; a phase model needs its parameter type
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feat(core): a non-positive-definite Uaniso is accepted with a warning (A118)
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feat(core): thirds are stated to 6 decimals; decimal-form values exactly (A120)
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docs(schema): a recipe file is never rewritten; a model dump spells 1/3 in full (A120)
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Commits on Oct 8, 2026
fix(symmetry): SiteAnalysis.canonical is not the engines' structure; band message to 6 decimals
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fix(core): one rule for symmetry-determined values; engine guard layers (A121-A123)
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