Issues

• Consider support for more devices in metatomic-core

  C API
  Feature

  metatensor/metatomic#312 · Filter by author Luthaf opened on Sep 2, 2026

• Give models access to electrostatic solvers inside the engines

  Feature

  metatensor/metatomic#282 · Filter by author Luthaf opened on Jul 8, 2026

• Add a way to query the components/properties associated with an output ahead of time

  C API
  metatensor/metatomic#271 · Filter by author Luthaf opened on Jun 26, 2026
  1

• Consider adding support for energy_ensemble in DFT-D3 wrapper

  metatensor/metatomic#260 · Filter by author Luthaf opened on Jun 11, 2026
  1

• Cannot build with global target directory

  Bug

  metatensor/metatomic#236 · Filter by author johannes-spies opened on May 28, 2026

• ORCA - external optimizer interface

  Feature

  metatensor/metatomic#228 · Filter by author bananenpampe opened on May 18, 2026
  1

• pick_device has different semantics in C++ and Python

  Python APITorchScript API
  metatensor/metatomic#176 · Filter by author Luthaf opened on Mar 10, 2026
  6

  

• maint: normalize_variants as part of pick_output

  metatensor/metatomic#153 · Filter by author HaoZeke opened on Feb 5, 2026
  3

• Stress warning for non-periodic structure

  metatensor/metatomic#139 · Filter by author frostedoyster opened on Jan 11, 2026
  1

• Allowing the "features" output to have rotational information.

  Quantity
  metatensor/metatomic#131 · Filter by author pfebrer opened on Dec 12, 2025
  4

• Tutorials for rotational averages

  documentation
  metatensor/metatomic#114 · Filter by author ppegolo opened on Nov 3, 2025
  

• Functionality/Tutorial for changing ModelMetadata and ModelOutput

  documentation
  Feature

  metatensor/metatomic#106 · Filter by author PicoCentauri opened on Oct 15, 2025

• Explicit communication inside models running with domain decomposition

  Feature

  metatensor/metatomic#82 · Filter by author Luthaf opened on Sep 2, 2025
  4

• "any" atom type

  Feature

  metatensor/metatomic#56 · Filter by author ceriottm opened on Jul 12, 2025

• MAINT: Deduplicate functionality from featomic

  metatensor/metatomic#51 · Filter by author HaoZeke opened on Jun 13, 2025

• Error when loading extension and the corresponding Python module is already loaded

  Bug

  metatensor/metatomic#20 · Filter by author frostedoyster opened on Feb 25, 2025
  1

• Handle interaction_range on a sub-module level

  metatensor/metatomic#17 · Filter by author Luthaf opened on Nov 4, 2024

• Rename neighbor list and options

  Breaking change
  metatensor/metatomic#16 · Filter by author ceriottm opened on Oct 24, 2024

• Add an example input to run some basic simulation with i-PI

  documentation
  metatensor/metatomic#15 · Filter by author Luthaf opened on Sep 5, 2024

• Add methods for manipulating neighborlists

  metatensor/metatomic#14 · Filter by author PicoCentauri opened on Aug 1, 2024
  2

• Better API to execute arbitrary models with arbitrary outputs

  metatensor/metatomic#12 · Filter by author Luthaf opened on Jul 8, 2024
  2

• Combining extensions with the model

  metatensor/metatomic#10 · Filter by author ceriottm opened on May 28, 2024
  3

• Example model & set of structures to check atomistic engines neighbors list implementation.

  metatensor/metatomic#9 · Filter by author Luthaf opened on Feb 16, 2024