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v1.3.0

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@bowen-bd bowen-bd released this 16 Jun 06:03
· 189 commits to main since this release
v1.3.0
b87ff43

What's Changed

Repository Stats

Component v1.2.0 v1.3.0 Added
Skills 126 127 +1
Workflows 9 9 —
MCP Tools 49 49 —
Tool Servers 20 20 —

New Skills

Skill Description Author
ml-mlip-nvalchemi GPU-accelerated batched inference for MACE, MatGL (TensorNet/M3GNet/CHGNet), and FairChem MLIPs using NValchemi, enabling parallel static, relax, and MD workflows across multiple structures simultaneously. @bowen-bd

Other Highlights

  • NValchemi Integration: Integrated NVIDIA's NValchemi toolkit into base wrapper dispatch for GPU-parallel batch static, relax (FIRE), and MD (NVT/NPT/NVE) runs.
  • Inflight batching: Implemented an evict-and-replace rolling GPU window (inflight batching) for FIRE relaxations to budget VRAM for very large structure sets.
  • Model Wrappers: Created custom NValchemi wrappers for MatGL (M3GNet/CHGNet) and FairChem (UMA). Fixed MACE multi-head indexing to select the correct selected head (e.g., omat_pbe = head 5) instead of defaulting to head 0.
  • Environments & CI: Upgraded mace-agent to Python 3.12 and added nvalchemi-toolkit dependencies to all MLIP conda environments.
  • Test Stability: Fixed import-time NameErrors on HostMemory in basic environments, resolved M3GNet/CHGNet test assertions, and automated wrong-environment test skips via class-scoped autouse pytest fixtures.

Contributors

bowen-bd
Assets 2
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