Skip to content

v1.3.1

Choose a tag to compare

View all tags
@bowen-bd bowen-bd released this 17 Jun 05:08
· 182 commits to main since this release
v1.3.1
6a13adf

What's Changed

Repository Stats

Component v1.3.0 v1.3.1 Added
Skills 127 127 —
Workflows 9 9 —
MCP Tools 49 49 —
Tool Servers 20 20 —

Other Highlights

  • NValchemi Stability: Fixed batch relaxation memory issues; added PositionWrappingHook and ForceStressClippingHook to prevent exploding trajectories during GPU-parallel relaxation.
  • NValchemi Cell Relaxation: Switched to FIRE2VariableCell with dt=0.05 for more stable variable-cell relaxations.
  • M3GNet / CHGNet: Added _nvalchemi_supports_relax=False flag to skip NValchemi dispatch for models that do not support it; neighbor-list overflow and OOM errors now fall back gracefully to sequential relaxation.
  • Tooling: Updated configure_mcp.py to expose AtomisticSkills skills globally for all registered agents.
Assets 2
Loading