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Release v2.11.3

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@github-actions github-actions released this 23 Sep 20:38
· 64 commits to main since this release

Fixed

  • A ring cure handed its last batch of rings to postcure unrelaxed. Every batch
    but the last is relaxed twice: once by the per-iteration relax as soon as its bonds
    exist, and again by the next iteration's closure ladder, which is eight
    minimizations and 16 ps at 600 K against the relax's one minimization and 4 ps at
    300 K. The final batch only ever gets the first, and then goes straight into a
    500 K anneal.

    htpolynet-study measured it on three 2.11.1 builds, all of which had ended on a
    ring-forming iteration and had therefore been relaxed. Bond energy entering the
    anneal tracked how many rings that last iteration formed -- 1, 1 and 4 rings for
    18849, 26113 and 35959 kJ/mol, against 13619 +/- 226 for a route that enters already
    relaxed. An inventory of one such structure found five bonds beyond 2.0 A: one
    triazine's three ring bonds at 2.24 A, and two monomers whose own backbones the
    ladder had stretched to 2.34 and 3.20 A while pulling their arms toward different
    rings. Eleven of twenty builds died in the anneal.

    The cure now runs a minimization and a short 300 K NVT once on exit, mirroring what
    the postcure repair stage already did for the route that never saw this. It is
    unconditional -- the cure has four ways to end and which of them leaves strain behind
    is not worth reasoning about per exit -- and configurable as ring_cure.settle.

    Confirmed paired, same eight velocity seeds against the same two structures on the
    same hardware: two anneals exploded without the settle and none with it. The two
    came from different source structures, one of which had never failed in production,
    so the effect is not particular to a pathological build, and nothing exploded during
    the settle itself -- the minimization absorbs the strain rather than the failure
    moving earlier. Eight seeds is a small sample and that comparison alone would be
    weak; it is corroboration of the bond energies above, not the case on its own.