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Release v2.11.6

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@github-actions github-actions released this 27 Sep 15:15
· 41 commits to main since this release

Added

  • A ring cure now refuses a closure that threads a ring already present, and registers
    the rings it makes.
    Two halves of one gap.

    reject_threaded_rings, added in 2.11.4, asks whether a new ring would close around
    an existing bond. It does not ask the converse --- whether dragging three monomers
    together has run one of their bonds through a ring that was already there. Over ten
    builds htpolynet-study found that second kind is mostly phenyls, which outnumber
    triazines about six to one here, and that two of three were made by the cure rather
    than by packing: one appeared in the same iteration as a triazine piercing, which is
    what identifies the two as a single event. reject_new_threading closes it.

    Only threadings the ladder creates count. The participating monomers are surveyed
    before the closure ladder and again after it, so a monomer that arrived from packing
    already threaded is not silently refused every reaction for the rest of the build ---
    one of those exists in their data.

    The second half is that Topology.rings never contained a cure-formed ring.
    detect_rings() runs once per molecule template and the list is replicated at system
    build; nothing updated it afterwards, and the product splice did not register the
    triazine it creates. So every ring the ring cure ever made was invisible to every
    ring-aware check in htpolynet --- including CURE's own pierces_ring, which means a
    pairwise crosslink could thread a previously formed triazine with nothing noticing.
    form_rings now registers each ring as it makes it.

    No evidence yet that threading of either kind measurably affects Tg or density; the
    case for both filters is mechanism, not measured harm. Set
    ring_cure.reject_new_threading: false to reproduce the old behavior.

Changed

  • The box and density figures in the 2.11.5 and 2.11.4 notes below are retracted.
    Both releases quote traces --- +27.9% in volume, path 0.4104 nm, a two-regime
    expansion and contraction --- produced by relax and equilibrate running against
    the ladder topology, which is the defect 2.11.5 fixes. The box was responding to a
    restrained, unbonded system, so those numbers describe nothing real and should not be
    requoted. They are left in place rather than rewritten, because the releases went out
    with them.

    What survives unaffected: conversion, ring counts and iteration counts, which are
    decided before those stages run; the threading filter's validation; the constant-volume
    control, since NVT cannot move the box whatever topology it reads; and every
    measurement from the pairwise route, which writes its topology correctly.