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feat(io): full VASP POSCAR spec support (load/save) + spec-compliance fixes

Marek Białoruski requested to merge feature/poscar-full-spec into main

Summary

  • Full POSCAR spec support: selective dynamics, velocities, lattice velocities (VASP6), predictor-corrector, scaling normalization, and a new save().
  • Fixed two verified spec-compliance bugs post-implementation: velocities/lattice-velocities section order and coordinate-loop overrun; save() gated-property symmetry, a truncated-coordinate crash, and malformed-velocity-line detection.
Edited by Marek Białoruski

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