Changelog

All notable changes between v2.5.4 and v2.6.1.

v2.6.1 (2025-09-12)

• Added — GPU NEP backend:

  • New optional GPU-accelerated NEP backend with Auto/CPU/GPU selection

  • GPU batch size control for better throughput vs memory usage

  • GPU acceleration added for polarizability and dipole calculations

• Added — Data Management module:

  • Projects, versions (models), tags, notes, quick search, and open-folder

• Added — Make Dataset cards:

  • Organic molecular rotation (TorsionGuard, PBC-aware) for conformer generation

• Added — Display tools:

  • Energy baseline alignment and DFT-D3 integration

  • Edit Info to batch edit selected structure metadata

  • Export descriptors for selected structures

• Changed — Compute & IO:

  • Rewrote NEP calculation invocation and refactored ResultData

  • Improved import: auto-detect deepmd directories; better nep.in handling

• Performance:

  • Refactored Vispy rendering for large scenes; major drawing optimizations

  • Released GIL in native libs to improve responsiveness

• Compatibility:

  • Support for older DeepMD/NPY formats

  • Updated CUDA runtime and packaging for GPU builds

• Fixes:

  • Quick-entry/open behaviors corrected

  • Test interfaces updated and failing tests fixed

Notes:

• GPU backend requires a compatible NVIDIA driver and CUDA 12 runtime. On systems without a working GPU stack or binary, the app falls back to CPU automatically.