Issues

• Add MLIPOps backends

  help wantedml-eng-friendly
  TorchSim/torch-sim#606 · Filter by author CompRhys opened on Sep 13, 2026
  5

• VACF calculation does not seem to respect batching

  TorchSim/torch-sim#597 · Filter by author jwjeffr opened on Aug 14, 2026
  3

• minimum_image_displacement only valid for orthogonal cells

  bug
  TorchSim/torch-sim#592 · Filter by author danielzuegner opened on Jul 22, 2026
  2

• Per-system pbc: batching periodic and non-periodic systems together

  enhancement
  TorchSim/torch-sim#584 · Filter by author lil-lon opened on Jul 2, 2026
  2

• Verify everything that should work with zero volume cell does work.

  TorchSim/torch-sim#549 · Filter by author CompRhys opened on Apr 20, 2026

• Expose max_neighbors argument for batch_naive_neighbor_list

  apihelp wanted
  TorchSim/torch-sim#545 · Filter by author jvita opened on Apr 14, 2026
  1

• Rework TrajectoryReporter

  TorchSim/torch-sim#536 · Filter by author CompRhys opened on Apr 6, 2026

• Improve pressure and temperature shape checks in batch simulation

  TorchSim/torch-sim#529 · Filter by author thomasloux opened on Apr 4, 2026

• Setup bug bots

  bugcidx
  TorchSim/torch-sim#472 · Filter by author janosh opened on Feb 28, 2026
  1

• Re-enable 3.14 tests for nequip_framework, orb and fairchem

  TorchSim/torch-sim#422 · Filter by author orionarcher opened on Jan 26, 2026

• Feature suggestion: lifecycle hooks for user-defined callbacks during simulations

  apiecosystemenhancementfeature
  TorchSim/torch-sim#397 · Filter by author janosh opened on Jan 5, 2026
  9

• Run tests on GPU

  ml-eng-friendlytests
  TorchSim/torch-sim#371 · Filter by author curtischong opened on Nov 30, 2025

• Implement Parallel Tempering

  featurephysicist-friendly
  TorchSim/torch-sim#302 · Filter by author thomasloux opened on Oct 21, 2025
  1

• Make NPT Nosé Hoover able to run anisotropic simulation

  featurephysicist-friendly
  TorchSim/torch-sim#301 · Filter by author thomasloux opened on Oct 20, 2025

• Make NPT Langevin able to run anisotropic simulation

  featurephysicist-friendly
  TorchSim/torch-sim#300 · Filter by author thomasloux opened on Oct 20, 2025

• initialize_state starts to impact memory usage at very high atom numbers > 100,000,000

  enhancementrefactor
  TorchSim/torch-sim#129 · Filter by author orionarcher opened on Apr 11, 2025

• Nudged elastic band implementation

  featurehelp wantedphysicist-friendly
  TorchSim/torch-sim#90 · Filter by author orionarcher opened on Apr 1, 2025
  15

• Write conversion format between HDF5 and popular formats

  enhancement
  TorchSim/torch-sim#19 · Filter by author orionarcher opened on Mar 5, 2025