Release notes

Release notes#

[v2.8.1] - 2025-11-03#

This release primarily includes bug fixes for Nudged Elastic Band (NEB) calculations and updates major dependencies, most notably PyTorch.

✨ New Features#

  • NEB Endpoint Minimization: Added a new parameter, minimize_endpoints_for_ipath (nebMinimEPIpath), to allow for endpoint minimization even when a full initial path is provided via initial_path_in.

  • Metatomic Potential: Updated to use the newer metatomic_torch::pick_device API for device selection.

🐛 Bug Fixes#

  • NEB: Fixed an issue where neb.dat could be incorrectly overwritten. The final neb.dat file is now generated separately from intermediate iteration files (e.g., neb_000.dat).

  • NEB: Prevented zero projected forces from being reported in NudgedElasticBandJob results, ensuring more robust output.

  • NEB: The search for the highest energy image now correctly iterates over intermediate images only.

  • Matching: Fixed a bug in the helper_functions::identical by correcting a loop boundary condition to avoid iterating past the number of atoms.

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