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v0.9.3

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@YutackPark YutackPark released this 26 Jul 01:40
· 345 commits to main since this release
v0.9.3
6d00fc7
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Learn about vigilant mode.

Warning: This release has a serious bug in LAMMPS parallel. Please use v0.9.3.post1 in the 'tags', or use pip install.

SevenNet is released to PyPI, project is managed using pyproject.toml, not setup.py

  • PyPI release + docs
  • torch_scatter dependency removed
  • torch_geometric dependency added to the pyproject.toml

Features:

  • sevenn_preset for basic training yaml files
  • sevenn_patch_lammps for easier installation
  • keyword input for pre-trained models: continue, sevenn_get_model, sevennet_calculator

Bugfix:

  • C++17 for torch version > 2.0

Known bug:

  • In training yaml, scale: 'elemwise_force_rms' is broken. Fixed in github, but not in pip.
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