Release notes

Release notes#

[v2.10.0] - 2026-02-15#

This release improves documentation, developer infrastructure, and runtime performance. There are no breaking API changes.

Documentation#

Displacement Strategies Guide#

The Saddle Search page now includes a conceptual explanation of how epicenter selection works during saddle searches, covering the weight-based probabilistic strategies (displace_random_weight, displace_listed_atom_weight, etc.), the displace_radius / displace_magnitude mechanism, and the displace_all_listed flag.

Displacement Scripts Tutorial#

A new Targeted Displacement for Saddle Searches tutorial walks through two worked examples of targeted displacement:

  • Vacancy diffusion in Cu using OVITO’s Polyhedral Template Matching (PTM) to identify non-bulk atoms near a vacancy (ptmdisp.py).

  • Adsorbate on a catalyst surface using ASE to select atoms by element or z-coordinate and expand the selection by a distance cutoff (adsorbate_region.py).

The tutorial also covers the script interface contract (positional .con path argument, comma-separated indices on stdout, per-state caching), the static displace_atom_list alternative, and client-side listed_atoms displacement.

Schema Descriptions#

The [Saddle Search] configuration fields displace_atom_kmc_state_script, displace_all_listed, displace_atom_list, and client_displace_type now have detailed descriptions that appear in the auto-generated documentation tables.

GPR-Dimer#

  • Exposed gprd_linalg_backend build option for selecting the linear algebra backend used by gpr_optim: eigen (default), cusolver (NVIDIA GPU), kokkos (portable CPU/GPU), or stdpar (C++17 parallel STL with TBB).

  • Updated pinned gpr_optim to latest commit with new backends, subproject build fix, and performance improvements.

Performance#

  • Eliminated unnecessary Eigen matrix copies in Matter, Potential, and HelperFunctions hot paths by using const references and move semantics.

  • Replaced per-typedef Eigen::RowMajor with a single eOnStorageOrder constant in client/Eigen.h, making the storage order explicit and configurable in one place. Also removed the dead EIGEN2_SUPPORT comment.

Developer#

  • Added ASV benchmark CI workflow with asv-spyglass for automated PR performance comparison.

  • Expanded ASV benchmark suite with point evaluation, LJ minimization, and NEB workloads.

  • Added macOS arm64 to the metatomic CI matrix using Homebrew gfortran.

  • Reduced build times by linking to xTB by default.

  • Build cleanup for Windows compatibility.

  • Refactored MetatomicPotential variant resolution to use upstream metatomic_torch::pick_output.

Bug Fixes#

  • Fixed Windows STATUS_STACK_OVERFLOW (0xC00000FD) crash in the EAM Al potential. The Fortran subroutine gagafeDblexp allocates ~3.6 MB of local arrays (phi/phivirst dimensioned at MAXPRS=200000), exceeding the 1 MB Windows default stack. The linker now requests a 16 MB stack on Windows.

  • Fixed silent client failure on Windows when stdout is redirected by the Python server, by switching spdlog from stdout_color_sink_mt (which uses WriteConsole) to the plain stdout_sink_mt.

  • Use Goswami & Jonsson 2025 for removing rotations through projections.

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