v1.2.4
🚀 What's Changed
Major updates
- Performance Optimizations — Ported MatterSim-v1 performance optimizations from internal repo: native scatter_sum, GPU-accelerated graph construction, gradient checkpointing, and AOTI compiled inference by Han Yang (@yanghan234), Fabian Thiemann (@flt17), Daniel Zügner (@danielzuegner) in #154
- LAMMPS Integration — Added MLIAP wrapper enabling MatterSim-powered molecular dynamics directly within LAMMPS, with multi-GPU support and Docker image by Fabian Thiemann (@flt17) and Daniel Zügner (@danielzuegner) in #158
- TorchSim Integration — Seamless integration with TorchSim for large-scale GPU-accelerated atomistic simulations by Han Yang (@yanghan234) and Daniel Zügner (@danielzuegner) in #155
- Double Precision Inference — Added float64 inference support for numerically sensitive workflows such as BTE thermal conductivity calculations by Han Yang (@yanghan234) in #156
Minor updates
- Download Progress Bar — Checkpoint downloads now show a real-time progress bar by Han Yang (@yanghan234) in #157
New Contributors
- Fabian Thiemann (@flt17) made their first contribution in #158
Full Changelog: v1.2.3...v1.2.4
Contributors
danielzuegner, yanghan234, and flt17