Issues

• [BUG] Sampling the same DiskDataset record twice in a batch fails

  Bug
  metatensor/metatrain#1333 · Filter by author AntObi opened on Oct 29, 2026

• [BUG] PET: a dense neighbour shell deep in the cutoff tail makes the PES non-harmonic at small strain (C44 elastic constant in fcc Al, PET-MAD-s v1.6.0)

  Bug
  metatensor/metatrain#1330 · Filter by author zyxwwxyz opened on Oct 27, 2026

• get_adaptive_cutoffs_solver can return a non-root: the Newton-bisection two-cycles inside the bracket

  Architecture: PET
  Bug

  metatensor/metatrain#1324 · Filter by author sirmarcel opened on Oct 23, 2026

• [FEATURE] Supporting system-level readouts for intensive and non-additive targets

  Enhancement
  metatensor/metatrain#1311 · Filter by author AntObi opened on Oct 16, 2026
  2

• [BUG] non_conservative_forces is lost when loading checkpoints

  Bug
  metatensor/metatrain#1291 · Filter by author zyxwwxyz opened on Oct 6, 2026

• [FEATURE] Print GPU usage during/at the end of a run

  Enhancement
  metatensor/metatrain#1262 · Filter by author Luthaf opened on Sep 14, 2026
  6

• [BUG] Periodic PET long-range output depends on neighbor-list row order

  Bug
  metatensor/metatrain#1199 · Filter by author MichelangeloDomina opened on Jul 13, 2026
  1

• [FEATURE] Support datasets with partly missing labels

  DiscussionEnhancementInfrastructure: DataPriority: Medium
  metatensor/metatrain#1198 · Filter by author PicoCentauri opened on Jul 13, 2026
  8

• Writing per-atom targets with :: in XYZ files breaks ASE

  BugGood first issue
  metatensor/metatrain#1185 · Filter by author pfebrer opened on Jul 6, 2026
  2

  

• Maybe create a matrix of tests in the cscs.yml file

  metatensor/metatrain#1169 · Filter by author pfebrer opened on Jun 24, 2026
  1

• [FEATURE] Output predicted labels in mtt train

  Enhancement
  metatensor/metatrain#1168 · Filter by author zyxwwxyz opened on Jun 23, 2026
  1

• [BUG] Passing the wrong forces key results in untrained forces

  Bug
  metatensor/metatrain#1159 · Filter by author ppegolo opened on Jun 10, 2026

• [BUG] Iterative LLPR regularization is not working as intended

  Bug
  metatensor/metatrain#1154 · Filter by author bananenpampe opened on May 31, 2026
  1

• support stress reading in Voigt format

  metatensor/metatrain#1145 · Filter by author sandipde opened on May 17, 2026
  1

• Update vesin usage

  Enhancement
  metatensor/metatrain#1143 · Filter by author Luthaf opened on May 15, 2026

• Hugging face upload test has a race condition on CI

  Bug
  metatensor/metatrain#1136 · Filter by author Luthaf opened on May 6, 2026

• [FEATURE] accelerate max-atom-sampler

  Enhancement
  metatensor/metatrain#1103 · Filter by author JonathanSchmidt1 opened on Apr 9, 2026
  

• [DOC] Non-conservative training docs/tutorial missing

  Documentation
  metatensor/metatrain#1089 · Filter by author PicoCentauri opened on Mar 30, 2026

• TargetInfo.random(system)

  metatensor/metatrain#1085 · Filter by author pfebrer opened on Mar 25, 2026
  6

• Allow targets not present in the dataset (for indirect learning)

  metatensor/metatrain#1073 · Filter by author pfebrer opened on Mar 16, 2026
  4

• chore: modern pathlib and windows

  metatensor/metatrain#1065 · Filter by author HaoZeke opened on Mar 3, 2026

• Remove pin to MACE version

  metatensor/metatrain#1050 · Filter by author ppegolo opened on Feb 23, 2026

• [DOC] Differentiate between "primary" and "secondary" architectures

  metatensor/metatrain#1030 · Filter by author pfebrer opened on Feb 3, 2026
  2

• [DOC] Fine-tuning options are almost undocumented

  Documentation
  metatensor/metatrain#1027 · Filter by author frostedoyster opened on Jan 29, 2026

• Checkpoint tests for derived architectures

  metatensor/metatrain#996 · Filter by author frostedoyster opened on Jan 6, 2026
  1