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@Linux-cpp-lisp Linux-cpp-lisp released this 13 Apr 02:21
· 385 commits to main since this release
v0.5.4
b62c4f4
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[0.5.4] - 2022-04-12

Added

  • NequIPCalculator now handles per-atom energies
  • Added initial_model_state_strict YAML option
  • load_model_state builder
  • fusion strategy support
  • cumulative_wall for early stopping
  • Deploy model from YAML file directly

Changed

  • Disallow PyTorch 1.9, which has some JIT bugs.
  • nequip-deploy build now requires --train-dir option when specifying the training session
  • Minimum Python version is now 3.7

Fixed

  • Better error in Dataset.statistics when field is missing
  • NequIPCalculator now outputs energy as scalar rather than (1, 1) array
  • dataset: ase now treats automatically adds key_mapping keys to include_keys, which is consistant with the npz dataset
  • fixed reloading models with per_species_rescale_scales/shifts set to null/None
  • graceful exit for -n 0 in nequip-benchmark
  • Strictly correct CSV headers for metrics (#198)
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