Skip to content

v0.1.1

Choose a tag to compare

View all tags
@isayev isayev released this 05 Apr 05:44
· 146 commits to main since this release
v0.1.1
10fad76
This commit was created on GitHub.com and signed with GitHub’s verified signature.
GPG key ID: B5690EEEBB952194
Verified
Learn about vigilant mode.

What's Changed

Breaking Changes

  • Minimum PyTorch raised from 2.4 to 2.8
  • Minimum nvalchemi-toolkit-ops raised from 0.2 to 0.3
  • Creating new TorchScript modules via torch.jit.script() is no longer supported (legacy .jpt loading preserved)

Changed

  • Modernized nvalchemiops imports to v0.3 API (nvalchemiops.torch.neighbors, nvalchemiops.torch.interactions.dispersion)
  • Replaced deprecated torch.inverse() with torch.linalg.inv()
  • Replaced .transpose(-1, -2) with .mT for matrix transpose
  • Conditional torch.jit.optimized_execution for ScriptModule only
  • Relaxed ASE dependency from ==3.27.0 to >=3.27.0,<4

Fixed

  • AIMNet2-Pd DFT reference corrected from wB97M-D3/CPCM to B97-3c/CPCM (THF)
  • Model loading uses weights_only=True by default (security)
  • Model download validates HTTP response before writing to disk

Documentation

  • Modernized README with pip/uv/conda install instructions
  • Updated TorchScript compatibility notes

Full Changelog: v0.1.0...v0.1.1

Assets 2
Loading