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MDIL-SNU / SevenNet

SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
https://pubs.acs.org/doi/10.1021/acs.jctc.4c00190
GNU General Public License v3.0
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v0.9.3 #53

Closed YutackPark closed 3 months ago

YutackPark commented 3 months ago

SevenNet is now released to PyPI.

  1. PyPI release + docs changes accordingly + pyproject.toml
  2. Feature: sevenn_preset for basic training yaml files
  3. Feature: sevenn_patch_lammps for easier installation + C++17 for torch version > 2.0
  4. Feature: keyword for pre-trained models, continue, sevenn_get_model, sevennet_calculator
  5. torch_scatter dependency removed