Fix broken docstring link in README - #260
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srmnitc
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Jul 20, 2026
…ndency floors Ports the upstream changes onto the two-backend architecture: - box tilt large dropped from the init commands (ICAMS#262: the box command is deprecated in LAMMPS since 22Dec2022 and its arguments are ignored). The box token stays in the runner vocabulary so md.init_commands overrides keep validating. All 19 goldens regenerated; verified the only diff in every file is the removed box line. - MLIAP activation (ICAMS#260) ported into LibraryRunner: when the lammps python build ships lammps.mliap, activate_mliappy (or the kokkos variant when -k/-kokkos is in cmdargs) is called on the live session. On pylammpsmpi <= 0.4.1, which lacks the activation proxies, warn and skip instead of crashing - the calphy[library] extra now pins pylammpsmpi>0.4.1 to match upstream. - pydantic>=2.3.0, numpy>=2.0.0 floors adopted; pylammpsmpi stays out of the core dependencies (optional library extra only). Version 1.8.5. Verified: 269 unit tests green; all 18 real-LAMMPS integration tests (executable backend) green; B1 solid-fe e2e in library mode gives -3.64428 eV/atom vs baseline -3.64386 (tol 5e-3).
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This is a small PR to fix the link to the docs in the README. This will save me about 2 seconds of time every time I try to look for it. 😅