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@github-actions github-actions released this 26 Sep 21:10
· 18 commits to main since this release
0.4.0
89355f3
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Learn about vigilant mode.

This version includes a brand-new polarizability model based on a graph neural network architecture!

New Features

  • PotGNN, a polarizability model based on a graph neural network architecture and implemented using PyTorch and PyTorch-Geometric.
    • ramannoodle.dataset.torch.PolarizabilityDataset for training and evaluating PotGNN d118aee
    • ramannoodle.pmodel.torch.train module for convenient training of PotGNN. b24a7a4
  • [torch] install options for pip. Installing ramannoodle with these options (after installing the requisite PyTorch packages) gives access to PyTorch model functionality. 6a6a4c2
  • read_structure_and_polarizability function for vasprun.xml files. 738d6f4

API Changes

  • Renamed UsageError toUserError b7b08dd
  • Renamed most *utils modules to simply utils. 4c67d49
  • Renamed globals module to constants to avoid conflicts with the build-in globals() function
  • Renamed polarizability package to pmodel 7aa554b

Enhancements and Bugfixes

  • Added robot.txt for documentation 7984559
  • Exception is now raised when filepaths parameters are empty (filepaths=[]) 10ce3ed
  • Public API is now exposed from the root package. 7844905
  • Replaced np.close(...).all() with np.allclose(...) 4ac7389
  • Added a progress bar for Trajectory.get_spectrum, which can take a while depending on the speed of the provided polarizability model 6c0567c

Documentation

  • Cleaned up documentation
  • Updated installation guide and citation in README.
  • Added machine learning tutorial
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