Issues

• 🐛[BUG]: FIREVariableCell never updates the cell from its default zero cell velocity

  bug
  NVIDIA/nvalchemi-toolkit#215 · Filter by author nivren opened on Oct 3, 2026
  1

• 🐛[BUG]: Directly constructed model wrappers silently run force autograd with create_graph=True (train-mode default)

  bug
  NVIDIA/nvalchemi-toolkit#173 · Filter by author farrisric opened on Aug 18, 2026
  

• Feature request: sampler-less compaction / per-graph early-exit for BaseDynamics.run()

  NVIDIA/nvalchemi-toolkit#172 · Filter by author farrisric opened on Aug 18, 2026
  

• 🚀[FEA]: Return up to Max Neighbors When Calculating Neighbor Lists

  enhancement
  NVIDIA/nvalchemi-toolkit#128 · Filter by author curtischong opened on Jul 4, 2026

• 🐛[BUG]: Default derivative function set will include positions if energies is specified

  bug
  NVIDIA/nvalchemi-toolkit#100 · Filter by author laserkelvin opened on May 30, 2026

• 🐛[BUG]: Threshold is actually optional if using custom_op

  bug
  NVIDIA/nvalchemi-toolkit#83 · Filter by author WardLT opened on Apr 27, 2026
  2

• refactor(data): replace fragile regex in __inc__ and _get_cat_dim with explicit key sets

  enhancement
  NVIDIA/nvalchemi-toolkit#58 · Filter by author laserkelvin opened on Apr 8, 2026